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Li7Pm3Tl4

Alexandria ALEX

Alex-ID: agm005702767 · 空间群: C2/m (#12)

基础信息

化学式
Li7Pm3Tl4
Alex-ID
agm005702767
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
321.37
ų
晶胞参数 a
4.9445
Å
晶胞参数 b
8.8388
Å
晶胞参数 c
8.9631
Å
α 角
60.02
°
β 角
73.99
°
γ 角
73.76
°

组成

元素组成(原子分数)
组成信息
化学式
Li7Pm3Tl4
Li
7.00 · 50.0%
Pm
3.00 · 21.4%
Tl
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
-0.2413
eV/atom
校正后总能量
-40.4915
eV
原始总能量
-40.4915
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
10.1119
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Li8Tl3 LiPmTl Li13Tl3

计算时间

2023-06-29 16:52:16.223299

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: agm005702767).

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 agm005702767
data_agm005702767
_cell_length_a     4.94446
_cell_length_b     8.83885
_cell_length_c     8.96306
_cell_angle_alpha  60.01889
_cell_angle_beta   73.98885
_cell_angle_gamma  73.75765
_cell_volume       321.36899
_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
  Li1 Li 0.34312 0.80842 0.50534 1.00000
  Li2 Li 0.51036 0.15590 0.82338 1.00000
  Li3 Li 0.85446 0.33149 0.95959 1.00000
  Li4 Li 0.65688 0.19158 0.49466 1.00000
  Li5 Li 0.14554 0.66851 0.04041 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.48964 0.84410 0.17662 1.00000
  Pm1 Pm 0.26887 0.23196 0.23031 1.00000
  Pm2 Pm 0.73113 0.76804 0.76969 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.64411 0.50868 0.20310 1.00000
  Tl2 Tl 0.35589 0.49132 0.79690 1.00000
  Tl3 Tl 0.86096 0.94465 0.33343 1.00000
  Tl4 Tl 0.13904 0.05535 0.66657 1.00000
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