Nd9Al(SiSe7)3

Alexandria ALEX

Alex-ID: agm021007640 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Nd9Al(SiSe7)3

Alex-ID

agm021007640

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

1,775.71

Å³

晶胞参数 a

12.2291

晶胞参数 b

12.2292

晶胞参数 c

12.2297

α 角

97.63

β 角

97.62

γ 角

97.61

组成

元素组成（原子分数）

组成信息

化学式

Nd9Al(SiSe7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-1.4447

eV/atom

校正后总能量

-370.7744

原始总能量

-370.7744

电子结构

间接带隙

1.5938

直接带隙

1.6972

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9D21_0_spg146

分解产物

Nd9Al5Se21 Nd4(SiSe4)3 Nd2Se3

计算时间

2025-02-04 08:41:39

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: agm021007640).

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 agm021007640
data_agm021007640
_cell_length_a     12.22915
_cell_length_b     12.22924
_cell_length_c     12.22971
_cell_angle_alpha  97.63054
_cell_angle_beta   97.61785
_cell_angle_gamma  97.61160
_cell_volume       1775.71213
_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
  Nd1 Nd 0.11373 0.97548 0.33894 1.00000
  Nd2 Nd 0.78273 0.65453 0.01740 1.00000
  Nd3 Nd 0.44480 0.32307 0.66545 1.00000
  Nd4 Nd 0.32298 0.66547 0.44478 1.00000
  Nd5 Nd 0.97546 0.33891 0.11375 1.00000
  Nd6 Nd 0.65459 0.01740 0.78266 1.00000
  Nd7 Nd 0.01742 0.78272 0.65458 1.00000
  Nd8 Nd 0.66541 0.44474 0.32298 1.00000
  Nd9 Nd 0.33897 0.11375 0.97547 1.00000
  Nd10 Nd 0.67878 0.80848 0.44555 1.00000
  Nd11 Nd 0.34889 0.48326 0.12009 1.00000
  Nd12 Nd 0.00924 0.13256 0.78955 1.00000
  Nd13 Nd 0.48330 0.12005 0.34890 1.00000
  Nd14 Nd 0.13253 0.78959 0.00923 1.00000
  Nd15 Nd 0.80850 0.44555 0.67876 1.00000
  Nd16 Nd 0.78953 0.00919 0.13250 1.00000
  Nd17 Nd 0.44554 0.67882 0.80850 1.00000
  Nd18 Nd 0.12008 0.34894 0.48331 1.00000
  Al1 Al 0.23722 0.23723 0.23727 1.00000
  Al2 Al 0.73727 0.73727 0.73727 1.00000
  Si1 Si 0.61383 0.28706 0.95165 1.00000
  Si2 Si 0.28707 0.95174 0.61380 1.00000
  Si3 Si 0.95165 0.61377 0.28712 1.00000
  Si4 Si 0.78717 0.11701 0.44853 1.00000
  Si5 Si 0.44856 0.78710 0.11703 1.00000
  Si6 Si 0.11700 0.44861 0.78715 1.00000
  Se1 Se 0.60591 0.34135 0.51061 1.00000
  Se2 Se 0.27109 0.03348 0.18006 1.00000
  Se3 Se 0.92371 0.68190 0.84028 1.00000
  Se4 Se 0.03347 0.18007 0.27112 1.00000
  Se5 Se 0.68186 0.84023 0.92367 1.00000
  Se6 Se 0.34132 0.51068 0.60595 1.00000
  Se7 Se 0.84028 0.92368 0.68187 1.00000
  Se8 Se 0.51062 0.60593 0.34134 1.00000
  Se9 Se 0.18006 0.27107 0.03351 1.00000
  Se10 Se 0.86595 0.12911 0.96078 1.00000
  Se11 Se 0.55445 0.79155 0.64051 1.00000
  Se12 Se 0.20452 0.44740 0.29345 1.00000
  Se13 Se 0.44738 0.29338 0.20452 1.00000
  Se14 Se 0.12917 0.96081 0.86593 1.00000
  Se15 Se 0.79154 0.64048 0.55444 1.00000
  Se16 Se 0.64051 0.55445 0.79151 1.00000
  Se17 Se 0.29343 0.20456 0.44738 1.00000
  Se18 Se 0.96076 0.86589 0.12917 1.00000
  Se19 Se 0.41084 0.08032 0.73568 1.00000
  Se20 Se 0.08021 0.73575 0.41086 1.00000
  Se21 Se 0.73576 0.41079 0.08023 1.00000
  Se22 Se 0.91183 0.23698 0.57814 1.00000
  Se23 Se 0.57815 0.91177 0.23700 1.00000
  Se24 Se 0.23698 0.57818 0.91184 1.00000
  Se25 Se 0.44128 0.34305 0.91814 1.00000
  Se26 Se 0.11187 0.00430 0.58518 1.00000
  Se27 Se 0.77689 0.66650 0.26352 1.00000
  Se28 Se 0.66660 0.26353 0.77692 1.00000
  Se29 Se 0.34304 0.91816 0.44127 1.00000
  Se30 Se 0.00428 0.58515 0.11195 1.00000
  Se31 Se 0.58519 0.11188 0.00420 1.00000
  Se32 Se 0.26355 0.77702 0.66658 1.00000
  Se33 Se 0.91811 0.44125 0.34309 1.00000
  Se34 Se 0.86096 0.96484 0.37483 1.00000
  Se35 Se 0.52535 0.63560 0.04439 1.00000
  Se36 Se 0.19148 0.29332 0.72072 1.00000
  Se37 Se 0.63569 0.04443 0.52534 1.00000
  Se38 Se 0.29327 0.72071 0.19146 1.00000
  Se39 Se 0.96489 0.37486 0.86095 1.00000
  Se40 Se 0.72071 0.19144 0.29326 1.00000
  Se41 Se 0.37486 0.86096 0.96496 1.00000
  Se42 Se 0.04443 0.52540 0.63566 1.00000

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