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Ti3H4PdO

Alexandria ALEX

Alex-ID: agm073033237 · 空间群: I4/mcm (#140)

基础信息

化学式
Ti3H4PdO
Alex-ID
agm073033237
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
162.31
ų
晶胞参数 a
6.4139
Å
晶胞参数 b
6.4139
Å
晶胞参数 c
6.4139
Å
α 角
127.18
°
β 角
127.18
°
γ 角
77.95
°

组成

元素组成(原子分数)
组成信息
化学式
Ti3H4PdO
Ti
6.00 · 33.3%
H
8.00 · 44.4%
Pd
2.00 · 11.1%
O
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.3280
eV/atom
形成能
-0.7684
eV/atom
校正后总能量
-107.4207
eV
原始总能量
-106.0162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0178
eV
费米能级态密度
10.3475
总磁矩
-0.5111
μB

其他信息

原型 ID

ABC3D4_24_spg140

分解产物

Ti2O3 TiPd3 TiH2

计算时间

2024-10-28 23:26:13

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: agm073033237).

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 agm073033237
data_agm073033237
_cell_length_a     6.41394
_cell_length_b     6.41394
_cell_length_c     6.41394
_cell_angle_alpha  127.18403
_cell_angle_beta   127.18403
_cell_angle_gamma  77.95065
_cell_volume       162.30834
_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 0.67639 0.17639 0.85278 1.00000
  Ti2 Ti 0.32361 0.82361 0.14722 1.00000
  Ti3 Ti 0.17639 0.32361 0.50000 1.00000
  Ti4 Ti 0.82361 0.67639 0.50000 1.00000
  Ti5 Ti 0.25000 0.25000 0.00000 1.00000
  Ti6 Ti 0.75000 0.75000 0.00000 1.00000
  H1 H 0.47944 0.24076 0.50000 1.00000
  H2 H 0.52056 0.75924 0.50000 1.00000
  H3 H 0.24076 0.74076 0.76132 1.00000
  H4 H 0.75924 0.25924 0.23868 1.00000
  H5 H 0.74076 0.97944 0.50000 1.00000
  H6 H 0.25924 0.02056 0.50000 1.00000
  H7 H 0.97944 0.47944 0.23868 1.00000
  H8 H 0.02056 0.52056 0.76132 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
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