导航

HEAS Data Platform · 材料科学计算数据库

CaTaCr2Os

Alexandria ALEX

Alex-ID: agm005407271 · 空间群: P4/mmm (#123)

基础信息

化学式
CaTaCr2Os
Alex-ID
agm005407271
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
109.03
ų
晶胞参数 a
4.5752
Å
晶胞参数 b
4.5752
Å
晶胞参数 c
5.2084
Å
α 角
90.00
°
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
CaTaCr2Os
Ca
1.00 · 20.0%
Ta
1.00 · 20.0%
Cr
2.00 · 40.0%
Os
1.00 · 20.0%

能量与稳定性

凸包上方能量
2.2352
eV/atom
形成能
2.1086
eV/atom
校正后总能量
-33.7882
eV
原始总能量
-33.7882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6590
总磁矩
3.3872
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Ta2CrOs Ca Cr CrOs3

计算时间

2023-03-17 11:18:38.273502

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: agm005407271).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005407271
data_agm005407271
_cell_length_a     4.57520
_cell_length_b     4.57520
_cell_length_c     5.20845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.02538
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
获取直接链接