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Pm4TlTe2

Alexandria ALEX

Alex-ID: agm003454162 · 空间群: I4_1/amd (#141)

基础信息

化学式
Pm4TlTe2
Alex-ID
agm003454162
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
471.48
ų
晶胞参数 a
8.4960
Å
晶胞参数 b
8.4962
Å
晶胞参数 c
8.4906
Å
α 角
108.92
°
β 角
108.93
°
γ 角
110.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4TlTe2
Pm
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1151
eV/atom
形成能
-0.8346
eV/atom
校正后总能量
-66.9881
eV
原始总能量
-66.9881
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
14.1923
总磁矩
0.0036
μB

其他信息

原型 ID

AB2C4_1125_spg15

分解产物

Pm4TlTe3 Pm2Tl Pm

计算时间

2022-02-20 01:38:14.228081

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: agm003454162).

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 agm003454162
data_agm003454162
_cell_length_a     8.49598
_cell_length_b     8.49624
_cell_length_c     8.49062
_cell_angle_alpha  108.92495
_cell_angle_beta   108.93207
_cell_angle_gamma  110.59380
_cell_volume       471.48311
_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
  Pm1 Pm 0.93974 0.25032 0.31016 1.00000
  Pm2 Pm 0.31024 0.49966 0.18978 1.00000
  Pm3 Pm 0.94018 0.62960 0.68988 1.00000
  Pm4 Pm 0.74964 0.06027 0.68984 1.00000
  Pm5 Pm 0.37037 0.05980 0.31009 1.00000
  Pm6 Pm 0.30986 0.12043 0.81017 1.00000
  Pm7 Pm 0.50028 0.68974 0.81018 1.00000
  Pm8 Pm 0.87962 0.69010 0.18989 1.00000
  Tl1 Tl 0.25006 0.75003 0.50002 1.00000
  Tl2 Tl 0.00005 0.00008 0.99998 1.00000
  Te1 Te 0.62497 0.37501 0.74998 1.00000
  Te2 Te 0.62503 0.87499 0.25002 1.00000
  Te3 Te 0.62500 0.37499 0.25003 1.00000
  Te4 Te 0.12496 0.37497 0.74997 1.00000
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