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CrPt8

Alexandria ALEX

Alex-ID: agm002145508 · 空间群: I4/mmm (#139)

基础信息

化学式
CrPt8
Alex-ID
agm002145508
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
137.13
ų
晶胞参数 a
3.9199
Å
晶胞参数 b
6.2315
Å
晶胞参数 c
6.2315
Å
α 角
84.31
°
β 角
71.65
°
γ 角
71.65
°

组成

元素组成(原子分数)
组成信息
化学式
CrPt8
Cr
1.00 · 11.1%
Pt
8.00 · 88.9%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-0.0588
eV/atom
校正后总能量
-58.8566
eV
原始总能量
-58.8566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
17.4172
总磁矩
-0.0560
μB

其他信息

原型 ID

AB8_0_spg139

分解产物

CrPt3 Pt

计算时间

2018-06-04 23:36:45

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: agm002145508).

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 agm002145508
data_agm002145508
_cell_length_a     3.91993
_cell_length_b     6.23150
_cell_length_c     6.23150
_cell_angle_alpha  84.31410
_cell_angle_beta   71.65033
_cell_angle_gamma  71.65033
_cell_volume       137.13112
_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 0.00000 0.00000 1.00000
  Pt1 Pt 0.66077 0.99996 0.67860 1.00000
  Pt2 Pt 0.33923 0.00004 0.32140 1.00000
  Pt3 Pt 0.66077 0.67860 0.99996 1.00000
  Pt4 Pt 0.32797 0.67216 0.67216 1.00000
  Pt5 Pt 0.00000 0.67200 0.32800 1.00000
  Pt6 Pt 1.00000 0.32800 0.67200 1.00000
  Pt7 Pt 0.67203 0.32784 0.32784 1.00000
  Pt8 Pt 0.33923 0.32140 0.00004 1.00000
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