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Tb4PmTl7

Alexandria ALEX

Alex-ID: agm003668554 · 空间群: C2/m (#12)

基础信息

化学式
Tb4PmTl7
Alex-ID
agm003668554
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
368.59
ų
晶胞参数 a
5.7383
Å
晶胞参数 b
10.0001
Å
晶胞参数 c
7.2965
Å
α 角
81.88
°
β 角
66.84
°
γ 角
73.33
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4PmTl7
Tb
4.00 · 33.3%
Pm
1.00 · 8.3%
Tl
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2131
eV/atom
形成能
-0.1258
eV/atom
校正后总能量
-41.3534
eV
原始总能量
-41.3534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0264
eV
费米能级态密度
7.3105
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

PmTl3 TbTl

计算时间

2022-04-20 13:07:05.950161

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: agm003668554).

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 agm003668554
data_agm003668554
_cell_length_a     5.73832
_cell_length_b     10.00012
_cell_length_c     7.29646
_cell_angle_alpha  81.87921
_cell_angle_beta   66.84461
_cell_angle_gamma  73.32681
_cell_volume       368.59182
_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
  Tb1 Tb 0.58648 0.21725 0.60978 1.00000
  Tb2 Tb 0.41352 0.78275 0.39022 1.00000
  Tb3 Tb 0.72132 0.67067 0.88670 1.00000
  Tb4 Tb 0.27868 0.32933 0.11330 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.78436 0.89609 0.53518 1.00000
  Tl2 Tl 0.21564 0.10391 0.46482 1.00000
  Tl3 Tl 0.08023 0.67362 0.16592 1.00000
  Tl4 Tl 0.91977 0.32638 0.83408 1.00000
  Tl5 Tl 0.36640 0.54287 0.72432 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.63360 0.45713 0.27568 1.00000
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