导航

HEAS Data Platform · 材料科学计算数据库

CrH7(RuPt)2

Alexandria ALEX

Alex-ID: agm006432130 · 空间群: Cm (#8)

基础信息

化学式
CrH7(RuPt)2
Alex-ID
agm006432130
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
101.48
ų
晶胞参数 a
3.1839
Å
晶胞参数 b
5.7003
Å
晶胞参数 c
6.9464
Å
α 角
123.19
°
β 角
103.28
°
γ 角
89.91
°

组成

元素组成(原子分数)
组成信息
化学式
CrH7(RuPt)2
Cr
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1874
eV/atom
形成能
0.1081
eV/atom
校正后总能量
-61.7326
eV
原始总能量
-61.7326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0532
eV
费米能级态密度
4.7190
总磁矩
2.9560
μB

其他信息

原型 ID

AB2C2D7_506_spg8

分解产物

H10Pt CrH2Ru Cr3Pt5 Ru

计算时间

2024-03-04 01:22:59.186843

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: agm006432130).

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 agm006432130
data_agm006432130
_cell_length_a     3.18395
_cell_length_b     5.70026
_cell_length_c     6.94644
_cell_angle_alpha  123.19276
_cell_angle_beta   103.28455
_cell_angle_gamma  89.91241
_cell_volume       101.47668
_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 0.88046 0.28316 0.69985 1.00000
  H1 H 0.47280 0.46282 0.88535 1.00000
  H2 H 0.11749 0.55742 0.17499 1.00000
  H3 H 0.83948 0.88804 0.61898 1.00000
  H4 H 0.33089 0.56408 0.59869 1.00000
  H5 H 0.68859 0.03236 0.31366 1.00000
  H6 H 0.92956 0.68769 0.79737 1.00000
  H7 H 0.44045 0.03262 0.82390 1.00000
  Ru1 Ru 0.48916 0.78088 0.91668 1.00000
  Ru2 Ru 0.28065 0.82396 0.50128 1.00000
  Pt1 Pt 0.58262 0.38174 0.10442 1.00000
  Pt2 Pt 0.19542 0.17840 0.32840 1.00000
获取直接链接