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TbPm(HoTl)2

Alexandria ALEX

Alex-ID: agm093677046 · 空间群: P-3m1 (#164)

基础信息

化学式
TbPm(HoTl)2
Alex-ID
agm093677046
元素数
4
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
172.90
ų
晶胞参数 a
5.4400
Å
晶胞参数 b
5.4400
Å
晶胞参数 c
6.7465
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbPm(HoTl)2
Tb
1.00 · 16.7%
Pm
1.00 · 16.7%
Ho
2.00 · 33.3%
Tl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0155
eV/atom
形成能
-0.2587
eV/atom
校正后总能量
-24.8250
eV
原始总能量
-24.8250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
7.4335
总磁矩
0.0087
μB

其他信息

原型 ID

ABC2D2_308_spg164

分解产物

TbHo8 Tb5Tl3 Ho9Tl4 Pm3Ho2Tl3

计算时间

2025-04-14 12:24:06

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: agm093677046).

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 agm093677046
data_agm093677046
_cell_length_a     5.44001
_cell_length_b     5.44001
_cell_length_c     6.74645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.90405
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33333 0.66667 0.24577 1.00000
  Ho2 Ho 0.66667 0.33333 0.75423 1.00000
  Tl1 Tl 0.33333 0.66667 0.75199 1.00000
  Tl2 Tl 0.66667 0.33333 0.24801 1.00000
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