Ba5Cr24

Alexandria ALEX

Alex-ID: agm006214830 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Ba5Cr24

Alex-ID

agm006214830

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

473.83

Å³

晶胞参数 a

8.5065

晶胞参数 b

8.5065

晶胞参数 c

8.5065

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ba5Cr24

24.00 · 82.8%

5.00 · 17.2%

能量与稳定性

凸包上方能量

0.8620

eV/atom

形成能

0.8620

eV/atom

校正后总能量

-215.5782

原始总能量

-215.5782

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

35.2017

总磁矩

-0.0023

μB

其他信息

原型 ID

A5B24_0_spg217

分解产物

Cr Ba

计算时间

2023-11-27 05:59:54.580245

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: agm006214830).

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 agm006214830
data_agm006214830
_cell_length_a     8.50646
_cell_length_b     8.50647
_cell_length_c     8.50647
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       473.83349
_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 1.00000 0.75903 0.58642 1.00000
  Cr2 Cr 1.00000 0.58642 0.75903 1.00000
  Cr3 Cr 0.17261 0.41358 0.41358 1.00000
  Cr4 Cr 0.82739 0.24097 0.24097 1.00000
  Cr5 Cr 0.75903 1.00000 0.58642 1.00000
  Cr6 Cr 0.58642 0.00000 0.75903 1.00000
  Cr7 Cr 0.24097 0.82739 0.24097 1.00000
  Cr8 Cr 0.41358 0.17261 0.41358 1.00000
  Cr9 Cr 0.24097 0.24097 0.82739 1.00000
  Cr10 Cr 0.41358 0.41358 0.17261 1.00000
  Cr11 Cr 0.58642 0.75903 0.00000 1.00000
  Cr12 Cr 0.75903 0.58642 1.00000 1.00000
  Cr13 Cr 1.00000 0.34288 0.60958 1.00000
  Cr14 Cr 1.00000 0.60958 0.34288 1.00000
  Cr15 Cr 0.73329 0.39042 0.39042 1.00000
  Cr16 Cr 0.26671 0.65712 0.65712 1.00000
  Cr17 Cr 0.34288 1.00000 0.60958 1.00000
  Cr18 Cr 0.60958 1.00000 0.34288 1.00000
  Cr19 Cr 0.65712 0.26671 0.65712 1.00000
  Cr20 Cr 0.39042 0.73329 0.39042 1.00000
  Cr21 Cr 0.65712 0.65712 0.26671 1.00000
  Cr22 Cr 0.39042 0.39042 0.73329 1.00000
  Cr23 Cr 0.60958 0.34288 1.00000 1.00000
  Cr24 Cr 0.34288 0.60958 1.00000 1.00000
  Ba1 Ba 1.00000 1.00000 0.38701 1.00000
  Ba2 Ba 1.00000 0.38701 1.00000 1.00000
  Ba3 Ba 0.61299 0.61299 0.61299 1.00000
  Ba4 Ba 0.38701 0.00000 0.00000 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000

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