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TiMn(CoH4)2

Alexandria ALEX

Alex-ID: agm007248552 · 空间群: P-1 (#2)

基础信息

化学式
TiMn(CoH4)2
Alex-ID
agm007248552
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
71.52
ų
晶胞参数 a
2.9586
Å
晶胞参数 b
4.1187
Å
晶胞参数 c
5.8695
Å
α 角
90.59
°
β 角
89.48
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
TiMn(CoH4)2
Ti
1.00 · 8.3%
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1155
eV/atom
形成能
-0.0821
eV/atom
校正后总能量
-58.2156
eV
原始总能量
-58.2156
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
4.8695
总磁矩
2.7917
μB

其他信息

原型 ID

ABC2D8_199_spg2

分解产物

MnH2 MnCo3H4 TiH2 H2

计算时间

2024-03-26 10:41:45.812282

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: agm007248552).

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 agm007248552
data_agm007248552
_cell_length_a     2.95864
_cell_length_b     4.11869
_cell_length_c     5.86946
_cell_angle_alpha  90.59458
_cell_angle_beta   89.48235
_cell_angle_gamma  89.96348
_cell_volume       71.51660
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50237 0.46981 0.74837 1.00000
  Co2 Co 0.49763 0.53019 0.25163 1.00000
  H1 H 0.51783 0.07981 0.75596 1.00000
  H2 H 0.00267 0.63885 0.75074 1.00000
  H3 H 0.50384 0.70828 0.51505 1.00000
  H4 H 0.48217 0.92019 0.24404 1.00000
  H5 H 0.99733 0.36115 0.24926 1.00000
  H6 H 0.49616 0.29172 0.48495 1.00000
  H7 H 0.49930 0.29735 0.01894 1.00000
  H8 H 0.50070 0.70265 0.98106 1.00000
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