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MgP(H2Pt)3

Alexandria ALEX

Alex-ID: agm006777573 · 空间群: R3 (#146)

基础信息

化学式
MgP(H2Pt)3
Alex-ID
agm006777573
元素数
4
位点数
11
空间群
R3 (#146)
晶系
trigonal
体积
121.82
ų
晶胞参数 a
5.0086
Å
晶胞参数 b
5.0086
Å
晶胞参数 c
5.0086
Å
α 角
81.43
°
β 角
81.43
°
γ 角
81.43
°

组成

元素组成(原子分数)
组成信息
化学式
MgP(H2Pt)3
Mg
1.00 · 9.1%
P
1.00 · 9.1%
H
6.00 · 54.5%
Pt
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.2021
eV/atom
校正后总能量
-46.9295
eV
原始总能量
-46.9295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
2.2581
总磁矩
0.0015
μB

其他信息

原型 ID

ABC3D6_2_spg146

分解产物

MgH6Pt MgPPt5 P2Pt H3Pt

计算时间

2024-03-05 16:26:49.413437

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: agm006777573).

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 agm006777573
data_agm006777573
_cell_length_a     5.00860
_cell_length_b     5.00860
_cell_length_c     5.00860
_cell_angle_alpha  81.43229
_cell_angle_beta   81.43229
_cell_angle_gamma  81.43229
_cell_volume       121.82023
_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
  Mg1 Mg 0.44430 0.44430 0.44430 1.00000
  P1 P 0.98926 0.98926 0.98926 1.00000
  H1 H 0.98180 0.69156 0.50203 1.00000
  H2 H 0.69156 0.50203 0.98180 1.00000
  H3 H 0.47867 0.10809 0.22993 1.00000
  H4 H 0.10809 0.22993 0.47867 1.00000
  H5 H 0.22993 0.47867 0.10809 1.00000
  H6 H 0.50203 0.98180 0.69156 1.00000
  Pt1 Pt 0.91064 0.38916 0.70403 1.00000
  Pt2 Pt 0.70403 0.91064 0.38916 1.00000
  Pt3 Pt 0.38916 0.70403 0.91064 1.00000
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