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MnGaH6Pt

Alexandria ALEX

Alex-ID: agm006909415 · 空间群: P1 (#1)

基础信息

化学式
MnGaH6Pt
Alex-ID
agm006909415
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
89.07
ų
晶胞参数 a
4.6916
Å
晶胞参数 b
5.0779
Å
晶胞参数 c
4.5711
Å
α 角
57.65
°
β 角
77.67
°
γ 角
77.04
°

组成

元素组成(原子分数)
组成信息
化学式
MnGaH6Pt
Mn
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
-0.0369
eV/atom
校正后总能量
-38.0574
eV
原始总能量
-38.0574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5362
eV
费米能级态密度
0.2405
总磁矩
1.9928
μB

其他信息

原型 ID

ABCD6_754_spg1

分解产物

MnH2 H2 GaPt

计算时间

2024-01-28 02:56:16.338245

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: agm006909415).

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 agm006909415
data_agm006909415
_cell_length_a     4.69159
_cell_length_b     5.07787
_cell_length_c     4.57106
_cell_angle_alpha  57.64809
_cell_angle_beta   77.67044
_cell_angle_gamma  77.04027
_cell_volume       89.07056
_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 0.49545 0.22854 0.43028 1.00000
  Ga1 Ga 0.97063 0.29587 0.48410 1.00000
  H1 H 0.31605 0.39818 0.66223 1.00000
  H2 H 0.76187 0.90079 0.61735 1.00000
  H3 H 0.75518 0.35500 0.07935 1.00000
  H4 H 0.56692 0.83052 0.26597 1.00000
  H5 H 0.28539 0.44399 0.10532 1.00000
  H6 H 0.28273 0.93984 0.67658 1.00000
  Pt1 Pt 0.56570 0.60733 0.67901 1.00000
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