CrB6H36(C4O)2

Alexandria ALEX

Alex-ID: agm005268938 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CrB6H36(C4O)2

Alex-ID

agm005268938

元素数

位点数

106

空间群

P2_1/c (#14)

晶系

monoclinic

体积

981.89

Å³

晶胞参数 a

7.3445

晶胞参数 b

17.3625

晶胞参数 c

8.2341

α 角

90.00

β 角

110.75

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CrB6H36(C4O)2

2.00 · 1.9%

12.00 · 11.3%

72.00 · 67.9%

16.00 · 15.1%

4.00 · 3.8%

能量与稳定性

凸包上方能量

0.2021

eV/atom

形成能

-0.3036

eV/atom

校正后总能量

-532.2377

原始总能量

-525.4026

电子结构

间接带隙

2.4506

直接带隙

2.4506

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C6D8E36_0_spg14

分解产物

B6O B5H7 H4C CrB B2O3

计算时间

2024-10-19 08:54:21

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: agm005268938).

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 agm005268938
data_agm005268938
_cell_length_a     7.34451
_cell_length_b     17.36248
_cell_length_c     8.23408
_cell_angle_alpha  90.00000
_cell_angle_beta   110.75021
_cell_angle_gamma  90.00000
_cell_volume       981.89109
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  B1 B 0.26281 0.45990 0.66118 1.00000
  B2 B 0.73719 0.95990 0.83882 1.00000
  B3 B 0.73719 0.54010 0.33882 1.00000
  B4 B 0.26281 0.04010 0.16118 1.00000
  B5 B 0.49634 0.41694 0.75940 1.00000
  B6 B 0.50366 0.91694 0.74060 1.00000
  B7 B 0.50366 0.58306 0.24060 1.00000
  B8 B 0.49634 0.08306 0.25940 1.00000
  B9 B 0.28198 0.35731 0.69263 1.00000
  B10 B 0.71802 0.85731 0.80737 1.00000
  B11 B 0.71802 0.64269 0.30737 1.00000
  B12 B 0.28198 0.14269 0.19263 1.00000
  H1 H 0.22763 0.49004 0.51768 1.00000
  H2 H 0.77237 0.99004 0.98232 1.00000
  H3 H 0.77237 0.50996 0.48232 1.00000
  H4 H 0.22763 0.00996 0.01768 1.00000
  H5 H 0.22099 0.50121 0.76014 1.00000
  H6 H 0.77901 0.00121 0.73986 1.00000
  H7 H 0.77901 0.49879 0.23986 1.00000
  H8 H 0.22099 0.99879 0.26014 1.00000
  H9 H 0.12694 0.41032 0.61227 1.00000
  H10 H 0.87306 0.91032 0.88773 1.00000
  H11 H 0.87306 0.58968 0.38773 1.00000
  H12 H 0.12694 0.08968 0.11227 1.00000
  H13 H 0.60711 0.41593 0.67598 1.00000
  H14 H 0.39289 0.91593 0.82402 1.00000
  H15 H 0.39289 0.58407 0.32402 1.00000
  H16 H 0.60711 0.08407 0.17598 1.00000
  H17 H 0.57511 0.44030 0.90508 1.00000
  H18 H 0.42489 0.94030 0.59492 1.00000
  H19 H 0.42489 0.55970 0.09492 1.00000
  H20 H 0.57511 0.05970 0.40508 1.00000
  H21 H 0.48820 0.34466 0.77632 1.00000
  H22 H 0.51180 0.84466 0.72368 1.00000
  H23 H 0.51180 0.65534 0.22368 1.00000
  H24 H 0.48820 0.15534 0.27632 1.00000
  H25 H 0.22969 0.33284 0.80620 1.00000
  H26 H 0.77031 0.83284 0.69380 1.00000
  H27 H 0.77031 0.66716 0.19380 1.00000
  H28 H 0.22969 0.16716 0.30620 1.00000
  H29 H 0.25541 0.31527 0.56967 1.00000
  H30 H 0.74459 0.81527 0.93033 1.00000
  H31 H 0.74459 0.68473 0.43033 1.00000
  H32 H 0.25541 0.18473 0.06967 1.00000
  H33 H 0.40694 0.31575 0.17470 1.00000
  H34 H 0.59306 0.81575 0.32530 1.00000
  H35 H 0.59306 0.68425 0.82530 1.00000
  H36 H 0.40694 0.18425 0.67470 1.00000
  H37 H 0.56375 0.39374 0.16928 1.00000
  H38 H 0.43625 0.89374 0.33072 1.00000
  H39 H 0.43625 0.60626 0.83072 1.00000
  H40 H 0.56375 0.10626 0.66928 1.00000
  H41 H 0.74475 0.28340 0.35458 1.00000
  H42 H 0.25525 0.78340 0.14542 1.00000
  H43 H 0.25525 0.71660 0.64542 1.00000
  H44 H 0.74475 0.21660 0.85458 1.00000
  H45 H 0.76845 0.36724 0.48285 1.00000
  H46 H 0.23155 0.86724 0.01715 1.00000
  H47 H 0.23155 0.63276 0.51715 1.00000
  H48 H 0.76845 0.13276 0.98285 1.00000
  H49 H 0.60291 0.29282 0.48959 1.00000
  H50 H 0.39709 0.79282 0.01041 1.00000
  H51 H 0.39709 0.70718 0.51041 1.00000
  H52 H 0.60291 0.20718 0.98959 1.00000
  H53 H 0.14307 0.48149 0.21665 1.00000
  H54 H 0.85693 0.98149 0.28335 1.00000
  H55 H 0.85693 0.51851 0.78335 1.00000
  H56 H 0.14307 0.01851 0.71665 1.00000
  H57 H 0.22448 0.44091 0.05571 1.00000
  H58 H 0.77552 0.94091 0.44429 1.00000
  H59 H 0.77552 0.55909 0.94429 1.00000
  H60 H 0.22448 0.05909 0.55571 1.00000
  H61 H 0.91290 0.38052 0.05413 1.00000
  H62 H 0.08710 0.88052 0.44587 1.00000
  H63 H 0.08710 0.61948 0.94587 1.00000
  H64 H 0.91290 0.11948 0.55413 1.00000
  H65 H 0.09952 0.30975 0.11070 1.00000
  H66 H 0.90048 0.80975 0.38930 1.00000
  H67 H 0.90048 0.69025 0.88930 1.00000
  H68 H 0.09952 0.19025 0.61070 1.00000
  H69 H 0.02730 0.35261 0.27531 1.00000
  H70 H 0.97270 0.85261 0.22469 1.00000
  H71 H 0.97270 0.64739 0.72469 1.00000
  H72 H 0.02730 0.14739 0.77531 1.00000
  C1 C 0.50476 0.36045 0.25317 1.00000
  C2 C 0.49524 0.86045 0.24683 1.00000
  C3 C 0.49524 0.63955 0.74683 1.00000
  C4 C 0.50476 0.13955 0.75317 1.00000
  C5 C 0.66371 0.32440 0.40504 1.00000
  C6 C 0.33629 0.82440 0.09496 1.00000
  C7 C 0.33629 0.67560 0.59496 1.00000
  C8 C 0.66371 0.17560 0.90504 1.00000
  C9 C 0.19654 0.42856 0.17591 1.00000
  C10 C 0.80346 0.92856 0.32409 1.00000
  C11 C 0.80346 0.57144 0.82409 1.00000
  C12 C 0.19654 0.07144 0.67591 1.00000
  C13 C 0.05214 0.36353 0.15360 1.00000
  C14 C 0.94786 0.86353 0.34640 1.00000
  C15 C 0.94786 0.63647 0.84640 1.00000
  C16 C 0.05214 0.13647 0.65360 1.00000
  O1 O 0.38481 0.41254 0.31332 1.00000
  O2 O 0.61519 0.91254 0.18668 1.00000
  O3 O 0.61519 0.58746 0.68668 1.00000
  O4 O 0.38481 0.08746 0.81332 1.00000

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