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TiAsPt

Alexandria ALEX

Alex-ID: agm002190866 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
TiAsPt
Alex-ID
agm002190866
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
192.38
ų
晶胞参数 a
3.9833
Å
晶胞参数 b
6.3801
Å
晶胞参数 c
7.5699
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TiAsPt
As
4.00 · 33.3%
Pt
4.00 · 33.3%
Ti
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1635
eV/atom
形成能
-0.6686
eV/atom
校正后总能量
-82.5537
eV
原始总能量
-82.5536
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.6935
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

TiAs TiPt3 As2Pt

计算时间

2018-06-18 13:32:15

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: agm002190866).

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 agm002190866
data_agm002190866
_cell_length_a     3.98327
_cell_length_b     6.38006
_cell_length_c     7.56990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.37791
_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
  As1 As 0.75000 0.73984 0.87980 1.00000
  As2 As 0.25000 0.26016 0.12020 1.00000
  As3 As 0.75000 0.23984 0.62020 1.00000
  As4 As 0.25000 0.76016 0.37980 1.00000
  Pt1 Pt 0.75000 0.15219 0.93761 1.00000
  Pt2 Pt 0.25000 0.84781 0.06239 1.00000
  Pt3 Pt 0.75000 0.65219 0.56239 1.00000
  Pt4 Pt 0.25000 0.34781 0.43761 1.00000
  Ti1 Ti 0.75000 0.03398 0.31791 1.00000
  Ti2 Ti 0.25000 0.96602 0.68209 1.00000
  Ti3 Ti 0.75000 0.53398 0.18209 1.00000
  Ti4 Ti 0.25000 0.46602 0.81791 1.00000
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