导航

HEAS Data Platform · 材料科学计算数据库

Cr2TcRh8

Alexandria ALEX

Alex-ID: agm005992167 · 空间群: Immm (#71)

基础信息

化学式
Cr2TcRh8
Alex-ID
agm005992167
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
156.62
ų
晶胞参数 a
3.9866
Å
晶胞参数 b
6.5423
Å
晶胞参数 c
7.1227
Å
α 角
117.34
°
β 角
106.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2TcRh8
Cr
2.00 · 18.2%
Tc
1.00 · 9.1%
Rh
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1447
eV/atom
形成能
0.0207
eV/atom
校正后总能量
-88.1964
eV
原始总能量
-88.1964
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
12.9291
总磁矩
2.1047
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

CrRh3 TcRh2

计算时间

2023-09-26 12:50:26

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: agm005992167).

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 agm005992167
data_agm005992167
_cell_length_a     3.98657
_cell_length_b     6.54232
_cell_length_c     7.12274
_cell_angle_alpha  117.33908
_cell_angle_beta   106.25116
_cell_angle_gamma  90.00000
_cell_volume       156.61831
_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 0.20023 0.70023 0.40046 1.00000
  Cr2 Cr 0.79977 0.29977 0.59954 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.65256 0.86353 0.30511 1.00000
  Rh2 Rh 0.34744 0.55842 0.69489 1.00000
  Rh3 Rh 0.15440 0.15440 0.30879 1.00000
  Rh4 Rh 1.00000 0.29624 1.00000 1.00000
  Rh5 Rh 0.84560 0.84560 0.69121 1.00000
  Rh6 Rh 0.65256 0.44158 0.30511 1.00000
  Rh7 Rh 0.34744 0.13647 0.69489 1.00000
  Rh8 Rh 0.00000 0.70376 0.00000 1.00000
获取直接链接