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TiPdRh

Alexandria ALEX

Alex-ID: agm005642938 · 空间群: Immm (#71)

基础信息

化学式
TiPdRh
Alex-ID
agm005642938
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
97.41
ų
晶胞参数 a
3.0238
Å
晶胞参数 b
6.2982
Å
晶胞参数 c
6.2982
Å
α 角
57.61
°
β 角
76.11
°
γ 角
76.11
°

组成

元素组成(原子分数)
组成信息
化学式
TiPdRh
Ti
2.00 · 33.3%
Pd
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2524
eV/atom
形成能
-0.4670
eV/atom
校正后总能量
-43.6804
eV
原始总能量
-43.6804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0590
eV
费米能级态密度
3.7528
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1393_spg71

分解产物

Ti9Rh11 Ti3Rh5 TiPd3

计算时间

2023-06-18 13:14:04.267931

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: agm005642938).

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 agm005642938
data_agm005642938
_cell_length_a     3.02382
_cell_length_b     6.29822
_cell_length_c     6.29822
_cell_angle_alpha  57.61109
_cell_angle_beta   76.11031
_cell_angle_gamma  76.11030
_cell_volume       97.41260
_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 0.50000 0.74334 0.25666 1.00000
  Ti2 Ti 0.50000 0.25666 0.74334 1.00000
  Pd1 Pd 0.85485 0.14515 0.14515 1.00000
  Pd2 Pd 0.14515 0.85485 0.85485 1.00000
  Rh1 Rh 0.13559 0.36441 0.36441 1.00000
  Rh2 Rh 0.86441 0.63559 0.63559 1.00000
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