导航

HEAS Data Platform · 材料科学计算数据库

MnCo2H8Pd

Alexandria ALEX

Alex-ID: agm007238501 · 空间群: P1 (#1)

基础信息

化学式
MnCo2H8Pd
Alex-ID
agm007238501
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
81.43
ų
晶胞参数 a
4.5175
Å
晶胞参数 b
4.3977
Å
晶胞参数 c
4.7404
Å
α 角
79.18
°
β 角
72.68
°
γ 角
65.25
°

组成

元素组成(原子分数)
组成信息
化学式
MnCo2H8Pd
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0758
eV/atom
形成能
-0.0158
eV/atom
校正后总能量
-54.7176
eV
原始总能量
-54.7176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
2.5811
总磁矩
4.3502
μB

其他信息

原型 ID

ABC2D8_1266_spg12

分解产物

MnH2 H4Pd MnCo3H4 H2

计算时间

2024-03-26 09:01:04.809181

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: agm007238501).

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 agm007238501
data_agm007238501
_cell_length_a     4.51751
_cell_length_b     4.39773
_cell_length_c     4.74041
_cell_angle_alpha  79.17613
_cell_angle_beta   72.68087
_cell_angle_gamma  65.25239
_cell_volume       81.43290
_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
  Mn1 Mn 0.95453 0.02508 0.97219 1.00000
  Co1 Co 0.61277 0.66752 0.08018 1.00000
  Co2 Co 0.32347 0.32589 0.95737 1.00000
  H1 H 0.26150 0.96833 0.19386 1.00000
  H2 H 0.68574 0.84353 0.30742 1.00000
  H3 H 0.92751 0.37556 0.19249 1.00000
  H4 H 0.64770 0.97146 0.80878 1.00000
  H5 H 0.24261 0.20818 0.69815 1.00000
  H6 H 0.24022 0.66096 0.73729 1.00000
  H7 H 0.65220 0.44485 0.80057 1.00000
  H8 H 0.43568 0.39713 0.24879 1.00000
  Pd1 Pd 0.01607 0.61151 0.50291 1.00000
获取直接链接