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Ac2SnTe

Alexandria ALEX

Alex-ID: agm005671869 · 空间群: I4_1/amd (#141)

基础信息

化学式
Ac2SnTe
Alex-ID
agm005671869
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
624.32
ų
晶胞参数 a
6.7655
Å
晶胞参数 b
6.7657
Å
晶胞参数 c
13.6393
Å
α 角
90.00
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2SnTe
Ac
8.00 · 50.0%
Sn
4.00 · 25.0%
Te
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-1.1579
eV/atom
校正后总能量
-79.9714
eV
原始总能量
-79.9714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
5.2770
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_790_spg15

分解产物

Ac3SnTe2 AcSn

计算时间

2023-07-13 14:56:45.022519

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: agm005671869).

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 agm005671869
data_agm005671869
_cell_length_a     6.76550
_cell_length_b     6.76570
_cell_length_c     13.63930
_cell_angle_alpha  89.99630
_cell_angle_beta   89.98939
_cell_angle_gamma  89.99302
_cell_volume       624.31585
_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
  Ac1 Ac 0.74926 0.00001 0.87094 1.00000
  Ac2 Ac 0.25074 0.99999 0.12906 1.00000
  Ac3 Ac 0.74983 0.49999 0.62910 1.00000
  Ac4 Ac 0.25017 0.50001 0.37090 1.00000
  Ac5 Ac 0.75051 0.49991 0.12098 1.00000
  Ac6 Ac 0.24949 0.50009 0.87902 1.00000
  Ac7 Ac 0.75039 0.00008 0.37904 1.00000
  Ac8 Ac 0.24961 0.99992 0.62096 1.00000
  Sn1 Sn 0.25042 0.00001 0.37502 1.00000
  Sn2 Sn 0.74958 0.99999 0.62498 1.00000
  Sn3 Sn 0.25054 0.49999 0.12496 1.00000
  Sn4 Sn 0.74946 0.50001 0.87504 1.00000
  Te1 Te 0.24985 0.49992 0.62496 1.00000
  Te2 Te 0.75015 0.50008 0.37504 1.00000
  Te3 Te 0.24924 0.00009 0.87502 1.00000
  Te4 Te 0.75076 0.99991 0.12498 1.00000
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