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TiMn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707335 · 空间群: C2/c (#15)

基础信息

化学式
TiMn(H3Pd)2
Alex-ID
agm007707335
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
163.82
ų
晶胞参数 a
5.5345
Å
晶胞参数 b
5.5345
Å
晶胞参数 c
5.4176
Å
α 角
84.99
°
β 角
95.01
°
γ 角
84.61
°

组成

元素组成(原子分数)
组成信息
化学式
TiMn(H3Pd)2
Ti
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.1769
eV/atom
校正后总能量
-97.3148
eV
原始总能量
-97.3148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
5.5867
总磁矩
6.7313
μB

其他信息

原型 ID

ABC2D6_262_spg15

分解产物

MnHPd3 MnH2 H4Pd TiH2

计算时间

2025-04-28 18:06:31

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: agm007707335).

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 agm007707335
data_agm007707335
_cell_length_a     5.53453
_cell_length_b     5.53453
_cell_length_c     5.41759
_cell_angle_alpha  84.99098
_cell_angle_beta   95.00902
_cell_angle_gamma  84.61142
_cell_volume       163.81702
_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 0.60058 0.60058 0.00000 1.00000
  Ti2 Ti 0.39585 0.39585 0.50000 1.00000
  Mn1 Mn 0.22750 0.22750 0.00000 1.00000
  Mn2 Mn 0.76886 0.76886 0.50000 1.00000
  H1 H 0.74933 0.85894 0.17155 1.00000
  H2 H 0.85894 0.74933 0.82845 1.00000
  H3 H 0.24705 0.13749 0.32846 1.00000
  H4 H 0.13749 0.24705 0.67154 1.00000
  H5 H 0.88162 0.32901 0.03341 1.00000
  H6 H 0.32901 0.88162 0.96659 1.00000
  H7 H 0.11476 0.66739 0.46661 1.00000
  H8 H 0.66739 0.11476 0.53339 1.00000
  H9 H 0.47145 0.34112 0.84835 1.00000
  H10 H 0.34112 0.47145 0.15165 1.00000
  H11 H 0.52494 0.65529 0.65166 1.00000
  H12 H 0.65529 0.52494 0.34834 1.00000
  Pd1 Pd 0.90262 0.26010 0.37718 1.00000
  Pd2 Pd 0.26010 0.90262 0.62282 1.00000
  Pd3 Pd 0.09380 0.73632 0.12284 1.00000
  Pd4 Pd 0.73632 0.09380 0.87716 1.00000
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