导航

HEAS Data Platform · 材料科学计算数据库

Pm3MnTl3Te8

Alexandria ALEX

Alex-ID: agm004699112 · 空间群: R-3m (#166)

基础信息

化学式
Pm3MnTl3Te8
Alex-ID
agm004699112
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
557.92
ų
晶胞参数 a
8.8501
Å
晶胞参数 b
8.8488
Å
晶胞参数 c
9.6840
Å
α 角
117.18
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3MnTl3Te8
Pm
3.00 · 20.0%
Mn
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0846
eV/atom
形成能
-0.8187
eV/atom
校正后总能量
-67.9343
eV
原始总能量
-67.9343
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0712
eV
费米能级态密度
3.4600
总磁矩
3.2572
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

PmTlTe2 MnTe2

计算时间

2023-02-09 00:18:08.173896

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: agm004699112).

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 agm004699112
data_agm004699112
_cell_length_a     8.85011
_cell_length_b     8.84881
_cell_length_c     9.68395
_cell_angle_alpha  117.18262
_cell_angle_beta   89.99858
_cell_angle_gamma  120.00623
_cell_volume       557.92452
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25909 0.51816 0.27729 1.00000
  Te2 Te 0.74091 0.48184 0.72271 1.00000
  Te3 Te 0.78416 0.56832 0.29972 1.00000
  Te4 Te 0.21584 0.43168 0.70028 1.00000
  Te5 Te 0.78401 0.01555 0.29965 1.00000
  Te6 Te 0.21599 0.98445 0.70035 1.00000
  Te7 Te 0.23146 0.01552 0.29968 1.00000
  Te8 Te 0.76854 0.98448 0.70032 1.00000
获取直接链接