PuSi6H54(C6N)3

Alexandria ALEX

Alex-ID: agm005247285 · 空间群: P31c (#159)

Alexandria Database API

基础信息

化学式

PuSi6H54(C6N)3

Alex-ID

agm005247285

元素数

位点数

164

空间群

P31c (#159)

晶系

trigonal

体积

2,124.06

Å³

晶胞参数 a

16.7393

晶胞参数 b

16.7393

晶胞参数 c

8.7531

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

PuSi6H54(C6N)3

2.00 · 1.2%

12.00 · 7.3%

108.00 · 65.9%

36.00 · 22.0%

6.00 · 3.7%

能量与稳定性

凸包上方能量

0.0502

eV/atom

形成能

-0.3728

eV/atom

校正后总能量

-884.5463

原始总能量

-884.5463

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

15.3237

总磁矩

10.0000

μB

其他信息

原型 ID

AB3C6D18E54_0_spg159

分解产物

SiC H4C Si3N4 PuN

计算时间

2024-10-19 10:53:58

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247285).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005247285
data_agm005247285
_cell_length_a     16.73929
_cell_length_b     16.73929
_cell_length_c     8.75309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2124.05662
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.33333 0.66667 0.29082 1.00000
  Pu2 Pu 0.66667 0.33333 0.79082 1.00000
  Si1 Si 0.16849 0.71288 0.11421 1.00000
  Si2 Si 0.28532 0.83132 0.38462 1.00000
  Si3 Si 0.16868 0.45399 0.38462 1.00000
  Si4 Si 0.28712 0.45561 0.11421 1.00000
  Si5 Si 0.54439 0.83151 0.11421 1.00000
  Si6 Si 0.54601 0.71468 0.38462 1.00000
  Si7 Si 0.45561 0.28712 0.61421 1.00000
  Si8 Si 0.45399 0.16868 0.88462 1.00000
  Si9 Si 0.71468 0.54601 0.88462 1.00000
  Si10 Si 0.83151 0.54439 0.61421 1.00000
  Si11 Si 0.71288 0.16849 0.61421 1.00000
  Si12 Si 0.83132 0.28532 0.88462 1.00000
  H1 H 0.00365 0.62234 0.60978 1.00000
  H2 H 0.03425 0.69146 0.27303 1.00000
  H3 H 0.13996 0.83854 0.41457 1.00000
  H4 H 0.12275 0.79059 0.91831 1.00000
  H5 H 0.16456 0.86041 0.08425 1.00000
  H6 H 0.04092 0.58894 0.27084 1.00000
  H7 H 0.14312 0.76058 0.54892 1.00000
  H8 H 0.21072 0.88144 0.57932 1.00000
  H9 H 0.24332 0.85619 0.95272 1.00000
  H10 H 0.00311 0.38459 0.88947 1.00000
  H11 H 0.04384 0.45558 0.22836 1.00000
  H12 H 0.12436 0.61188 0.88374 1.00000
  H13 H 0.31146 0.96691 0.22666 1.00000
  H14 H 0.03309 0.34455 0.22666 1.00000
  H15 H 0.12889 0.50979 0.62059 1.00000
  H16 H 0.17357 0.59995 0.48626 1.00000
  H17 H 0.38148 0.99689 0.88947 1.00000
  H18 H 0.17601 0.57396 0.02109 1.00000
  H19 H 0.24579 0.67296 0.90605 1.00000
  H20 H 0.41173 0.95616 0.22836 1.00000
  H21 H 0.38090 0.87111 0.62059 1.00000
  H22 H 0.32463 0.75130 0.59480 1.00000
  H23 H 0.24870 0.57333 0.59480 1.00000
  H24 H 0.11856 0.32929 0.57932 1.00000
  H25 H 0.14381 0.38712 0.95272 1.00000
  H26 H 0.39795 0.82399 0.02109 1.00000
  H27 H 0.13959 0.30415 0.08425 1.00000
  H28 H 0.16146 0.30141 0.41457 1.00000
  H29 H 0.42639 0.82643 0.48626 1.00000
  H30 H 0.23942 0.38254 0.54892 1.00000
  H31 H 0.20941 0.33216 0.91831 1.00000
  H32 H 0.32704 0.57283 0.90605 1.00000
  H33 H 0.42717 0.75421 0.90605 1.00000
  H34 H 0.48752 0.87564 0.88374 1.00000
  H35 H 0.54802 0.95908 0.27084 1.00000
  H36 H 0.42667 0.67537 0.59480 1.00000
  H37 H 0.40005 0.57361 0.48626 1.00000
  H38 H 0.61869 0.99635 0.60978 1.00000
  H39 H 0.42604 0.60205 0.02109 1.00000
  H40 H 0.38812 0.51248 0.88374 1.00000
  H41 H 0.30854 0.34279 0.27303 1.00000
  H42 H 0.65721 0.96575 0.27303 1.00000
  H43 H 0.49021 0.61910 0.62059 1.00000
  H44 H 0.41106 0.45198 0.27084 1.00000
  H45 H 0.37766 0.38131 0.60978 1.00000
  H46 H 0.38131 0.37766 0.10978 1.00000
  H47 H 0.61746 0.85688 0.54892 1.00000
  H48 H 0.34279 0.30854 0.77303 1.00000
  H49 H 0.66784 0.87725 0.91831 1.00000
  H50 H 0.30141 0.16146 0.91457 1.00000
  H51 H 0.33216 0.20941 0.41831 1.00000
  H52 H 0.61288 0.75668 0.95272 1.00000
  H53 H 0.30415 0.13959 0.58425 1.00000
  H54 H 0.45198 0.41106 0.77084 1.00000
  H55 H 0.54442 0.58827 0.22836 1.00000
  H56 H 0.69859 0.86004 0.41457 1.00000
  H57 H 0.38254 0.23942 0.04892 1.00000
  H58 H 0.67071 0.78928 0.57932 1.00000
  H59 H 0.69585 0.83544 0.08425 1.00000
  H60 H 0.32929 0.11856 0.07932 1.00000
  H61 H 0.65545 0.68854 0.22666 1.00000
  H62 H 0.38712 0.14381 0.45272 1.00000
  H63 H 0.61541 0.61852 0.88947 1.00000
  H64 H 0.61852 0.61541 0.38947 1.00000
  H65 H 0.58827 0.54442 0.72836 1.00000
  H66 H 0.51248 0.38812 0.38374 1.00000
  H67 H 0.34455 0.03309 0.72666 1.00000
  H68 H 0.68854 0.65545 0.72666 1.00000
  H69 H 0.61910 0.49021 0.12059 1.00000
  H70 H 0.57361 0.40005 0.98626 1.00000
  H71 H 0.38459 0.00311 0.38947 1.00000
  H72 H 0.60205 0.42604 0.52109 1.00000
  H73 H 0.57283 0.32704 0.40605 1.00000
  H74 H 0.45558 0.04384 0.72836 1.00000
  H75 H 0.50979 0.12889 0.12059 1.00000
  H76 H 0.57333 0.24870 0.09480 1.00000
  H77 H 0.67537 0.42667 0.09480 1.00000
  H78 H 0.78928 0.67071 0.07932 1.00000
  H79 H 0.75668 0.61288 0.45272 1.00000
  H80 H 0.57396 0.17601 0.52109 1.00000
  H81 H 0.83544 0.69585 0.58425 1.00000
  H82 H 0.86004 0.69859 0.91457 1.00000
  H83 H 0.59995 0.17357 0.98626 1.00000
  H84 H 0.85688 0.61746 0.04892 1.00000
  H85 H 0.87725 0.66784 0.41831 1.00000
  H86 H 0.75421 0.42717 0.40605 1.00000
  H87 H 0.67296 0.24579 0.40605 1.00000
  H88 H 0.61188 0.12436 0.38374 1.00000
  H89 H 0.58894 0.04092 0.77084 1.00000
  H90 H 0.75130 0.32463 0.09480 1.00000
  H91 H 0.82643 0.42639 0.98626 1.00000
  H92 H 0.62234 0.00365 0.10978 1.00000
  H93 H 0.82399 0.39795 0.52109 1.00000
  H94 H 0.87564 0.48752 0.38374 1.00000
  H95 H 0.96575 0.65721 0.77303 1.00000
  H96 H 0.69146 0.03425 0.77303 1.00000
  H97 H 0.87111 0.38090 0.12059 1.00000
  H98 H 0.95908 0.54802 0.77084 1.00000
  H99 H 0.99635 0.61869 0.10978 1.00000
  H100 H 0.76058 0.14312 0.04892 1.00000
  H101 H 0.79059 0.12275 0.41831 1.00000
  H102 H 0.85619 0.24332 0.45272 1.00000
  H103 H 0.95616 0.41173 0.72836 1.00000
  H104 H 0.83854 0.13996 0.91457 1.00000
  H105 H 0.88144 0.21072 0.07932 1.00000
  H106 H 0.86041 0.16456 0.58425 1.00000
  H107 H 0.96691 0.31146 0.72666 1.00000
  H108 H 0.99689 0.38148 0.38947 1.00000
  C1 C 0.04904 0.64687 0.20025 1.00000
  C2 C 0.17585 0.81467 0.00814 1.00000
  C3 C 0.18537 0.82719 0.49137 1.00000
  C4 C 0.04960 0.40448 0.29923 1.00000
  C5 C 0.18014 0.63577 0.96872 1.00000
  C6 C 0.35488 0.95040 0.29923 1.00000
  C7 C 0.18255 0.54358 0.53259 1.00000
  C8 C 0.36103 0.81745 0.53259 1.00000
  C9 C 0.17281 0.35818 0.49137 1.00000
  C10 C 0.18533 0.36119 0.00814 1.00000
  C11 C 0.45564 0.81986 0.96872 1.00000
  C12 C 0.36423 0.54436 0.96872 1.00000
  C13 C 0.59782 0.95096 0.20025 1.00000
  C14 C 0.45642 0.63897 0.53259 1.00000
  C15 C 0.35313 0.40218 0.20025 1.00000
  C16 C 0.40218 0.35313 0.70025 1.00000
  C17 C 0.63881 0.82415 0.00814 1.00000
  C18 C 0.64182 0.81463 0.49137 1.00000
  C19 C 0.36119 0.18533 0.50814 1.00000
  C20 C 0.35818 0.17281 0.99137 1.00000
  C21 C 0.59552 0.64512 0.29923 1.00000
  C22 C 0.64512 0.59552 0.79923 1.00000
  C23 C 0.54436 0.36423 0.46872 1.00000
  C24 C 0.40448 0.04960 0.79923 1.00000
  C25 C 0.63897 0.45642 0.03259 1.00000
  C26 C 0.54358 0.18255 0.03259 1.00000
  C27 C 0.81463 0.64182 0.99137 1.00000
  C28 C 0.82415 0.63881 0.50814 1.00000
  C29 C 0.63577 0.18014 0.46872 1.00000
  C30 C 0.81986 0.45564 0.46872 1.00000
  C31 C 0.64687 0.04904 0.70025 1.00000
  C32 C 0.81745 0.36103 0.03259 1.00000
  C33 C 0.95096 0.59782 0.70025 1.00000
  C34 C 0.81467 0.17585 0.50814 1.00000
  C35 C 0.82719 0.18537 0.99137 1.00000
  C36 C 0.95040 0.35488 0.79923 1.00000
  N1 N 0.25394 0.74383 0.25172 1.00000
  N2 N 0.25617 0.51011 0.25172 1.00000
  N3 N 0.48989 0.74606 0.25172 1.00000
  N4 N 0.51011 0.25617 0.75172 1.00000
  N5 N 0.74606 0.48989 0.75172 1.00000
  N6 N 0.74383 0.25394 0.75172 1.00000

获取直接链接