导航

HEAS Data Platform · 材料科学计算数据库

Ti2(MnH3)3

Alexandria ALEX

Alex-ID: agm006190833 · 空间群: P1 (#1)

基础信息

化学式
Ti2(MnH3)3
Alex-ID
agm006190833
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
90.59
ų
晶胞参数 a
4.3256
Å
晶胞参数 b
5.0313
Å
晶胞参数 c
5.4018
Å
α 角
85.00
°
β 角
65.23
°
γ 角
115.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2(MnH3)3
Ti
2.00 · 14.3%
Mn
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1070
eV/atom
形成能
-0.1987
eV/atom
校正后总能量
-75.2374
eV
原始总能量
-75.2374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
6.0843
总磁矩
2.1367
μB

其他信息

原型 ID

A2B3C9_578_spg2

分解产物

MnH2 Mn4H3 TiH2

计算时间

2024-02-02 12:18:38

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: agm006190833).

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 agm006190833
data_agm006190833
_cell_length_a     4.32562
_cell_length_b     5.03129
_cell_length_c     5.40176
_cell_angle_alpha  85.00009
_cell_angle_beta   65.23034
_cell_angle_gamma  115.92788
_cell_volume       90.58714
_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 0.58443 0.74996 0.62712 1.00000
  Ti2 Ti 0.49365 0.26194 0.36883 1.00000
  Mn1 Mn 0.28162 0.69806 0.22964 1.00000
  Mn2 Mn 0.07949 0.15288 0.05630 1.00000
  Mn3 Mn 0.78280 0.27244 0.76242 1.00000
  H1 H 0.66214 0.70635 0.25860 1.00000
  H2 H 0.97130 0.26815 0.40913 1.00000
  H3 H 0.36855 0.02756 0.75535 1.00000
  H4 H 0.09818 0.68405 0.59680 1.00000
  H5 H 0.72875 0.92647 0.90543 1.00000
  H6 H 0.11747 0.94750 0.30767 1.00000
  H7 H 0.22315 0.33834 0.70609 1.00000
  H8 H 0.05781 0.52024 0.03744 1.00000
  H9 H 0.55067 0.44606 0.97917 1.00000
获取直接链接