Cr2B3Os

Alexandria ALEX

Alex-ID: agm005255684 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Cr2B3Os

Alex-ID

agm005255684

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

215.55

Å³

晶胞参数 a

2.9233

晶胞参数 b

4.2498

晶胞参数 c

17.3504

α 角

89.66

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cr2B3Os

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1308

eV/atom

形成能

-0.3063

eV/atom

校正后总能量

-209.3873

原始总能量

-209.3873

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

19.8177

总磁矩

-2.5123

μB

其他信息

原型 ID

AB2C3_685_spg6

分解产物

BOs CrB

计算时间

2023-05-09 12:15:22.836560

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: agm005255684).

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 agm005255684
data_agm005255684
_cell_length_a     2.92326
_cell_length_b     4.24981
_cell_length_c     17.35039
_cell_angle_alpha  89.65936
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.54539
_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 0.00000 0.11269 0.39554 1.00000
  Cr2 Cr 0.00000 0.11782 0.72545 1.00000
  Cr3 Cr 0.50000 0.60776 0.10745 1.00000
  Cr4 Cr 0.50000 0.62441 0.43721 1.00000
  Cr5 Cr 0.50000 0.62667 0.76529 1.00000
  Cr6 Cr 0.50000 0.88644 0.28139 1.00000
  Cr7 Cr 0.50000 0.89299 0.61048 1.00000
  Cr8 Cr 0.50000 0.88317 0.93623 1.00000
  B1 B 0.00000 0.87364 0.18065 1.00000
  B2 B 0.00000 0.88760 0.51171 1.00000
  B3 B 0.00000 0.88869 0.84041 1.00000
  B4 B 0.00000 0.61307 0.00966 1.00000
  B5 B 0.00000 0.61483 0.34834 1.00000
  B6 B 0.00000 0.61877 0.67673 1.00000
  B7 B 0.50000 0.09413 0.15918 1.00000
  B8 B 0.50000 0.10228 0.48840 1.00000
  B9 B 0.50000 0.10292 0.81761 1.00000
  B10 B 0.50000 0.39029 0.32852 1.00000
  B11 B 0.50000 0.39377 0.65664 1.00000
  B12 B 0.50000 0.39459 0.98789 1.00000
  Os1 Os 0.00000 0.38227 0.23159 1.00000
  Os2 Os 0.00000 0.39258 0.55853 1.00000
  Os3 Os 0.00000 0.39502 0.88598 1.00000
  Os4 Os 0.00000 0.10359 0.05913 1.00000

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