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Ti2Pt3Rh

Alexandria ALEX

Alex-ID: agm005602996 · 空间群: Ibam (#72)

基础信息

化学式
Ti2Pt3Rh
Alex-ID
agm005602996
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
195.10
ų
晶胞参数 a
5.4630
Å
晶胞参数 b
5.4541
Å
晶胞参数 c
7.6010
Å
α 角
111.02
°
β 角
111.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Pt3Rh
Ti
4.00 · 33.3%
Pt
6.00 · 50.0%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2301
eV/atom
形成能
-0.6482
eV/atom
校正后总能量
-90.5893
eV
原始总能量
-90.5893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
6.3726
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1586_spg15

分解产物

TiPtRh TiPt2Rh Ti3Pt5

计算时间

2023-08-25 07:08:59.923017

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: agm005602996).

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 agm005602996
data_agm005602996
_cell_length_a     5.46299
_cell_length_b     5.45407
_cell_length_c     7.60097
_cell_angle_alpha  111.02496
_cell_angle_beta   111.06097
_cell_angle_gamma  90.00000
_cell_volume       195.10276
_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 0.37018 0.13401 0.26801 1.00000
  Ti2 Ti 0.62982 0.86599 0.73199 1.00000
  Ti3 Ti 0.10217 0.36599 0.73199 1.00000
  Ti4 Ti 0.89783 0.63401 0.26801 1.00000
  Pt1 Pt 0.43093 0.67528 0.35056 1.00000
  Pt2 Pt 0.56907 0.32472 0.64944 1.00000
  Pt3 Pt 0.08037 0.82472 0.64944 1.00000
  Pt4 Pt 0.91963 0.17528 0.35056 1.00000
  Pt5 Pt 0.50000 0.75000 0.00000 1.00000
  Pt6 Pt 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.00000 0.25000 0.00000 1.00000
  Rh2 Rh 0.00000 0.75000 0.00000 1.00000
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