导航

HEAS Data Platform · 材料科学计算数据库

As4Pt4Se3

Alexandria ALEX

Alex-ID: agm009769520 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
As4Pt4Se3
Alex-ID
agm009769520
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
245.52
ų
晶胞参数 a
3.8165
Å
晶胞参数 b
6.8349
Å
晶胞参数 c
10.3644
Å
α 角
102.87
°
β 角
110.64
°
γ 角
90.51
°

组成

元素组成（原子分数）
组成信息
化学式
As4Pt4Se3
As
4.00 · 36.4%
Pt
4.00 · 36.4%
Se
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.2194
eV/atom
形成能
-0.2227
eV/atom
校正后总能量
-55.8714
eV
原始总能量
-55.8714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
4.0983
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_229_spg12

分解产物

Pt5Se4 PtSe2 As2Pt

计算时间

2024-03-22 07:52:21.669715

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: agm009769520).

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 agm009769520
data_agm009769520
_cell_length_a     3.81655
_cell_length_b     6.83485
_cell_length_c     10.36440
_cell_angle_alpha  102.86511
_cell_angle_beta   110.64192
_cell_angle_gamma  90.50921
_cell_volume       245.51916
_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 0.60694 0.42133 0.87038 1.00000
  As2 As 0.39306 0.57867 0.12962 1.00000
  As3 As 0.13176 0.37464 0.37564 1.00000
  As4 As 0.86824 0.62536 0.62436 1.00000
  Pt1 Pt 0.12827 0.65785 0.88770 1.00000
  Pt2 Pt 0.74787 0.25667 0.49815 1.00000
  Pt3 Pt 0.25213 0.74333 0.50185 1.00000
  Pt4 Pt 0.87173 0.34215 0.11230 1.00000
  Se1 Se 0.37707 0.13212 0.63629 1.00000
  Se2 Se 0.62293 0.86788 0.36371 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
获取直接链接