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Pm12Tl5Zn2

Alexandria ALEX

Alex-ID: agm003370747 · 空间群: C2/m (#12)

基础信息

化学式
Pm12Tl5Zn2
Alex-ID
agm003370747
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
587.04
ų
晶胞参数 a
7.3179
Å
晶胞参数 b
9.4837
Å
晶胞参数 c
9.2324
Å
α 角
83.78
°
β 角
90.00
°
γ 角
112.69
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12Tl5Zn2
Pm
12.00 · 63.2%
Tl
5.00 · 26.3%
Zn
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1234
eV/atom
形成能
-0.1600
eV/atom
校正后总能量
-74.4358
eV
原始总能量
-74.4358
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
21.4636
总磁矩
0.0002
μB

其他信息

原型 ID

A2B5C12_33_spg12

分解产物

Pm5Tl2Zn Pm2Tl

计算时间

2022-02-08 15:31:41.058879

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: agm003370747).

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 agm003370747
data_agm003370747
_cell_length_a     7.31794
_cell_length_b     9.48366
_cell_length_c     9.23236
_cell_angle_alpha  83.78451
_cell_angle_beta   90.00000
_cell_angle_gamma  112.69454
_cell_volume       587.03966
_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 0.96781 0.93562 0.18199 1.00000
  Pm2 Pm 0.08705 0.68163 0.93670 1.00000
  Pm3 Pm 0.59458 0.68163 0.93670 1.00000
  Pm4 Pm 0.09753 0.69522 0.50991 1.00000
  Pm5 Pm 0.59769 0.69522 0.50991 1.00000
  Pm6 Pm 0.49618 0.99237 0.69585 1.00000
  Pm7 Pm 0.50382 0.00763 0.30415 1.00000
  Pm8 Pm 0.90247 0.30478 0.49009 1.00000
  Pm9 Pm 0.40231 0.30478 0.49009 1.00000
  Pm10 Pm 0.91295 0.31837 0.06330 1.00000
  Pm11 Pm 0.40542 0.31837 0.06330 1.00000
  Pm12 Pm 0.03219 0.06438 0.81801 1.00000
  Tl1 Tl 0.22605 0.45211 0.75321 1.00000
  Tl2 Tl 0.29797 0.59594 0.23985 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.70203 0.40406 0.76015 1.00000
  Tl5 Tl 0.77395 0.54789 0.24679 1.00000
  Zn1 Zn 0.66587 0.00000 0.00000 1.00000
  Zn2 Zn 0.33413 1.00000 1.00000 1.00000
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