导航

HEAS Data Platform · 材料科学计算数据库

PrTm3(ThSb3)2

Alexandria ALEX

Alex-ID: agm034252345 · 空间群: C2/m (#12)

基础信息

化学式
PrTm3(ThSb3)2
Alex-ID
agm034252345
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
369.01
ų
晶胞参数 a
9.9127
Å
晶胞参数 b
9.9127
Å
晶胞参数 c
8.8238
Å
α 角
77.06
°
β 角
102.94
°
γ 角
154.07
°

组成

元素组成(原子分数)
组成信息
化学式
PrTm3(ThSb3)2
Pr
1.00 · 8.3%
Tm
3.00 · 25.0%
Th
2.00 · 16.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-1.0369
eV/atom
校正后总能量
-70.2198
eV
原始总能量
-70.2198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0294
eV
费米能级态密度
4.0017
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_562_spg12

分解产物

PrThSb2 Tm3ThSb4

计算时间

2025-03-09 06:21:16

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: agm034252345).

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 agm034252345
data_agm034252345
_cell_length_a     9.91274
_cell_length_b     9.91274
_cell_length_c     8.82384
_cell_angle_alpha  77.05602
_cell_angle_beta   102.94398
_cell_angle_gamma  154.06834
_cell_volume       369.00837
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.83126 0.16874 0.66545 1.00000
  Tm3 Tm 0.16874 0.83126 0.33455 1.00000
  Th1 Th 0.16308 0.83692 0.82928 1.00000
  Th2 Th 0.83692 0.16308 0.17072 1.00000
  Sb1 Sb 0.33129 0.66871 0.90820 1.00000
  Sb2 Sb 0.33401 0.66599 0.42613 1.00000
  Sb3 Sb 0.66871 0.33129 0.09180 1.00000
  Sb4 Sb 0.00486 0.99514 0.26292 1.00000
  Sb5 Sb 0.99514 0.00486 0.73708 1.00000
  Sb6 Sb 0.66599 0.33401 0.57387 1.00000
获取直接链接