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Cr2CoB2Pt3Au2

Alexandria ALEX

Alex-ID: agm010777992 · 空间群: P2/m (#10)

基础信息

化学式
Cr2CoB2Pt3Au2
Alex-ID
agm010777992
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
282.69
ų
晶胞参数 a
3.2142
Å
晶胞参数 b
9.3600
Å
晶胞参数 c
9.4122
Å
α 角
86.70
°
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
Cr2CoB2Pt3Au2
Cr
4.00 · 20.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%
Pt
6.00 · 30.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.4305
eV/atom
形成能
0.1467
eV/atom
校正后总能量
-126.1535
eV
原始总能量
-126.1535
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
18.3596
总磁矩
19.3085
μB

其他信息

原型 ID

AB2C2D2E3_4_spg10

分解产物

CrPt3 CoB Au CrB

计算时间

2024-05-28 10:24:32.166824

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: agm010777992).

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 agm010777992
data_agm010777992
_cell_length_a     3.21415
_cell_length_b     9.35997
_cell_length_c     9.41221
_cell_angle_alpha  86.69810
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.69025
_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 0.00000 0.80478 0.32884 1.00000
  Cr2 Cr 0.00000 0.19522 0.67116 1.00000
  Cr3 Cr 0.00000 0.31627 0.18209 1.00000
  Cr4 Cr 0.00000 0.68373 0.81791 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.35963 0.85447 1.00000
  B2 B 0.00000 0.64037 0.14553 1.00000
  B3 B 0.00000 0.84528 0.62029 1.00000
  B4 B 0.00000 0.15472 0.37971 1.00000
  Pt1 Pt 0.50000 0.44196 0.71636 1.00000
  Pt2 Pt 0.50000 0.55804 0.28364 1.00000
  Pt3 Pt 0.50000 0.21863 0.92646 1.00000
  Pt4 Pt 0.50000 0.78137 0.07354 1.00000
  Pt5 Pt 0.50000 0.29038 0.43141 1.00000
  Pt6 Pt 0.50000 0.70962 0.56859 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.93883 0.79521 1.00000
  Au4 Au 0.50000 0.06117 0.20479 1.00000
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