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Tm2PS

Alexandria ALEX

Alex-ID: agm005673389 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Tm2PS
Alex-ID
agm005673389
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
335.36
ų
晶胞参数 a
5.4997
Å
晶胞参数 b
5.4995
Å
晶胞参数 c
11.0880
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
Tm2PS
Tm
8.00 · 50.0%
P
4.00 · 25.0%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-2.0091
eV/atom
校正后总能量
-106.0669
eV
原始总能量
-103.4131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
5.9410
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_790_spg15

分解产物

Tm2PS

计算时间

2023-07-13 08:03:26.272430

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: agm005673389).

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 agm005673389
data_agm005673389
_cell_length_a     5.49969
_cell_length_b     5.49951
_cell_length_c     11.08796
_cell_angle_alpha  89.99909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.36217
_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
  Tm1 Tm 0.74998 0.00007 0.87004 1.00000
  Tm2 Tm 0.25002 0.99993 0.12996 1.00000
  Tm3 Tm 0.74998 0.49993 0.62996 1.00000
  Tm4 Tm 0.25002 0.50007 0.37004 1.00000
  Tm5 Tm 0.75003 0.49985 0.12002 1.00000
  Tm6 Tm 0.24997 0.50015 0.87998 1.00000
  Tm7 Tm 0.75003 0.00015 0.37998 1.00000
  Tm8 Tm 0.24997 0.99985 0.62002 1.00000
  P1 P 0.25005 0.00002 0.37500 1.00000
  P2 P 0.74995 0.99998 0.62500 1.00000
  P3 P 0.25005 0.49998 0.12500 1.00000
  P4 P 0.74995 0.50002 0.87500 1.00000
  S1 S 0.24994 0.49985 0.62499 1.00000
  S2 S 0.75006 0.50015 0.37501 1.00000
  S3 S 0.24994 0.00015 0.87501 1.00000
  S4 S 0.75006 0.99985 0.12499 1.00000
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