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Cr6TcOs5

Alexandria ALEX

Alex-ID: agm067916151 · 空间群: P2/m (#10)

基础信息

化学式
Cr6TcOs5
Alex-ID
agm067916151
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
157.73
ų
晶胞参数 a
5.4310
Å
晶胞参数 b
4.5362
Å
晶胞参数 c
7.1182
Å
α 角
64.08
°
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
Cr6TcOs5
Cr
6.00 · 50.0%
Tc
1.00 · 8.3%
Os
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
0.0842
eV/atom
校正后总能量
-123.2447
eV
原始总能量
-123.2447
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
14.5277
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_124_spg10

分解产物

TcOs3 Cr CrOs3

计算时间

2024-10-21 18:08:57.974191

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: agm067916151).

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 agm067916151
data_agm067916151
_cell_length_a     5.43099
_cell_length_b     4.53617
_cell_length_c     7.11819
_cell_angle_alpha  64.08488
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.72898
_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 0.25003 0.44118 0.82439 1.00000
  Cr2 Cr 0.74997 0.44118 0.82439 1.00000
  Cr3 Cr 0.74768 0.00000 0.50000 1.00000
  Cr4 Cr 0.25232 0.00000 0.50000 1.00000
  Cr5 Cr 0.25003 0.55882 0.17561 1.00000
  Cr6 Cr 0.74997 0.55882 0.17561 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.08173 0.16030 1.00000
  Os2 Os 0.00000 0.91478 0.84087 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.00000 0.08522 0.15913 1.00000
  Os5 Os 0.50000 0.91827 0.83970 1.00000
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