Cr5Tc24

Alexandria ALEX

Alex-ID: agm006214902 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Cr5Tc24

Alex-ID

agm006214902

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

428.99

Å³

晶胞参数 a

8.2292

晶胞参数 b

8.2292

晶胞参数 c

8.2292

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

Cr5Tc24

5.00 · 17.2%

24.00 · 82.8%

能量与稳定性

凸包上方能量

0.0982

eV/atom

形成能

0.0982

eV/atom

校正后总能量

-294.0528

原始总能量

-294.0528

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

32.2810

总磁矩

11.6076

μB

其他信息

原型 ID

A5B24_0_spg217

分解产物

Tc Cr

计算时间

2023-11-27 07:05:10.133155

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: agm006214902).

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 agm006214902
data_agm006214902
_cell_length_a     8.22916
_cell_length_b     8.22917
_cell_length_c     8.22917
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.98851
_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 0.63903 1.00000 1.00000
  Cr2 Cr 0.63903 0.00000 0.00000 1.00000
  Cr3 Cr 1.00000 1.00000 0.63903 1.00000
  Cr4 Cr 0.36097 0.36097 0.36097 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.19231 0.37254 0.00000 1.00000
  Tc2 Tc 0.37254 0.19231 0.00000 1.00000
  Tc3 Tc 0.80769 0.80769 0.18023 1.00000
  Tc4 Tc 0.62746 0.62746 0.81977 1.00000
  Tc5 Tc 0.80769 0.18023 0.80769 1.00000
  Tc6 Tc 0.62746 0.81977 0.62746 1.00000
  Tc7 Tc 0.37254 0.00000 0.19231 1.00000
  Tc8 Tc 0.19231 0.00000 0.37254 1.00000
  Tc9 Tc 0.00000 0.37254 0.19231 1.00000
  Tc10 Tc 0.00000 0.19231 0.37254 1.00000
  Tc11 Tc 0.81977 0.62746 0.62746 1.00000
  Tc12 Tc 0.18023 0.80769 0.80769 1.00000
  Tc13 Tc 0.68222 0.39920 1.00000 1.00000
  Tc14 Tc 0.39920 0.68222 1.00000 1.00000
  Tc15 Tc 0.31778 0.31778 0.71698 1.00000
  Tc16 Tc 0.60080 0.60080 0.28302 1.00000
  Tc17 Tc 0.31778 0.71698 0.31778 1.00000
  Tc18 Tc 0.60080 0.28302 0.60080 1.00000
  Tc19 Tc 0.39920 1.00000 0.68222 1.00000
  Tc20 Tc 0.68222 1.00000 0.39920 1.00000
  Tc21 Tc 1.00000 0.39920 0.68222 1.00000
  Tc22 Tc 1.00000 0.68222 0.39920 1.00000
  Tc23 Tc 0.28302 0.60080 0.60080 1.00000
  Tc24 Tc 0.71698 0.31778 0.31778 1.00000

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