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MnH3Pt

Alexandria ALEX

Alex-ID: agm007408705 · 空间群: Cmcm (#63)

基础信息

化学式
MnH3Pt
Alex-ID
agm007408705
元素数
3
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
169.22
ų
晶胞参数 a
4.3881
Å
晶胞参数 b
5.6456
Å
晶胞参数 c
7.2028
Å
α 角
71.50
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnH3Pt
Mn
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
-0.0380
eV/atom
校正后总能量
-100.6668
eV
原始总能量
-100.6668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
5.7758
总磁矩
16.5161
μB

其他信息

原型 ID

ABC3_5947_spg63

分解产物

H10Pt MnH2 MnPt

计算时间

2024-03-26 03:09:37.803928

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: agm007408705).

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 agm007408705
data_agm007408705
_cell_length_a     4.38807
_cell_length_b     5.64565
_cell_length_c     7.20281
_cell_angle_alpha  71.50148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.21924
_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 0.75038 0.73441 0.31613 1.00000
  Mn2 Mn 0.24962 0.26559 0.68387 1.00000
  Mn3 Mn 0.25038 0.26559 0.18387 1.00000
  Mn4 Mn 0.74962 0.73441 0.81613 1.00000
  H1 H 0.24767 0.83754 0.29057 1.00000
  H2 H 0.75233 0.16246 0.70943 1.00000
  H3 H 0.74767 0.16246 0.20943 1.00000
  H4 H 0.25233 0.83754 0.79057 1.00000
  H5 H 0.52647 0.61912 0.59439 1.00000
  H6 H 0.47353 0.38088 0.40561 1.00000
  H7 H 0.02647 0.38088 0.90561 1.00000
  H8 H 0.97353 0.61912 0.09439 1.00000
  H9 H 0.97426 0.61837 0.59665 1.00000
  H10 H 0.02574 0.38163 0.40335 1.00000
  H11 H 0.47426 0.38163 0.90335 1.00000
  H12 H 0.52574 0.61837 0.09665 1.00000
  Pt1 Pt 0.25002 0.83638 0.54072 1.00000
  Pt2 Pt 0.74998 0.16362 0.45928 1.00000
  Pt3 Pt 0.75002 0.16362 0.95928 1.00000
  Pt4 Pt 0.24998 0.83638 0.04072 1.00000
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