导航

HEAS Data Platform · 材料科学计算数据库

PrMn2GeH8

Alexandria ALEX

Alex-ID: agm007453074 · 空间群: P1 (#1)

基础信息

化学式
PrMn2GeH8
Alex-ID
agm007453074
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
99.21
ų
晶胞参数 a
4.3975
Å
晶胞参数 b
4.3775
Å
晶胞参数 c
6.1316
Å
α 角
113.00
°
β 角
93.80
°
γ 角
110.15
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn2GeH8
Pr
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1064
eV/atom
形成能
-0.2110
eV/atom
校正后总能量
-56.1906
eV
原始总能量
-56.1906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2899
eV
费米能级态密度
1.1456
总磁矩
0.8633
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

Mn3GeH PrMnH6 MnGe GeH8

计算时间

2024-02-09 04:12:26

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: agm007453074).

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 agm007453074
data_agm007453074
_cell_length_a     4.39752
_cell_length_b     4.37746
_cell_length_c     6.13162
_cell_angle_alpha  113.00137
_cell_angle_beta   93.79507
_cell_angle_gamma  110.14823
_cell_volume       99.20932
_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
  Pr1 Pr 0.42896 0.99883 0.50595 1.00000
  Mn1 Mn 0.26822 0.63404 0.89068 1.00000
  Mn2 Mn 0.74540 0.39544 0.12318 1.00000
  Ge1 Ge 0.86195 0.88028 0.00681 1.00000
  H1 H 0.91019 0.36034 0.34490 1.00000
  H2 H 0.40709 0.33322 0.92159 1.00000
  H3 H 0.44291 0.59006 0.66372 1.00000
  H4 H 0.40640 0.09884 0.14556 1.00000
  H5 H 0.05807 0.73946 0.73260 1.00000
  H6 H 0.13509 0.48440 0.10470 1.00000
  H7 H 0.02368 0.23767 0.68942 1.00000
  H8 H 0.81205 0.74741 0.37089 1.00000
获取直接链接