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Ti2MnH8

Alexandria ALEX

Alex-ID: agm007303030 · 空间群: Immm (#71)

基础信息

化学式
Ti2MnH8
Alex-ID
agm007303030
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
65.49
ų
晶胞参数 a
6.1926
Å
晶胞参数 b
6.1926
Å
晶胞参数 c
2.9318
Å
α 角
76.33
°
β 角
76.33
°
γ 角
133.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2MnH8
Ti
2.00 · 18.2%
Mn
1.00 · 9.1%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0840
eV/atom
形成能
-0.2597
eV/atom
校正后总能量
-53.7335
eV
原始总能量
-53.7335
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
4.4300
总磁矩
0.4326
μB

其他信息

原型 ID

AB2C8_2738_spg12

分解产物

MnH2 H2 TiH2

计算时间

2024-02-09 02:08:11

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: agm007303030).

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 agm007303030
data_agm007303030
_cell_length_a     6.19256
_cell_length_b     6.19256
_cell_length_c     2.93183
_cell_angle_alpha  76.33402
_cell_angle_beta   76.33402
_cell_angle_gamma  133.41556
_cell_volume       65.48675
_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 0.73460 0.44109 0.54540 1.00000
  Ti2 Ti 0.44109 0.73460 0.54540 1.00000
  Mn1 Mn 0.08781 0.08781 0.54545 1.00000
  H1 H 0.99367 0.74793 0.76271 1.00000
  H2 H 0.74793 0.99367 0.76271 1.00000
  H3 H 0.84535 0.84535 0.28748 1.00000
  H4 H 0.18203 0.42776 0.32810 1.00000
  H5 H 0.42776 0.18203 0.32810 1.00000
  H6 H 0.33028 0.33028 0.80333 1.00000
  H7 H 0.32837 0.84724 0.04546 1.00000
  H8 H 0.84724 0.32837 0.04546 1.00000
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