导航

HEAS Data Platform · 材料科学计算数据库

Tb3(PmNd2)4

Alexandria ALEX

Alex-ID: agm003385484 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3(PmNd2)4
Alex-ID
agm003385484
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
523.97
ų
晶胞参数 a
6.9123
Å
晶胞参数 b
9.3733
Å
晶胞参数 c
9.3733
Å
α 角
82.12
°
β 角
111.74
°
γ 角
111.74
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3(PmNd2)4
Tb
3.00 · 20.0%
Pm
4.00 · 26.7%
Nd
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3479
eV/atom
形成能
0.3159
eV/atom
校正后总能量
-66.3401
eV
原始总能量
-66.3401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
24.5090
总磁矩
0.1973
μB

其他信息

原型 ID

A3B4C8_70_spg12

分解产物

Pm2Nd TbPmNd Nd

计算时间

2022-03-13 10:28:59.162190

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: agm003385484).

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 agm003385484
data_agm003385484
_cell_length_a     6.91230
_cell_length_b     9.37327
_cell_length_c     9.37327
_cell_angle_alpha  82.11543
_cell_angle_beta   111.74259
_cell_angle_gamma  111.74259
_cell_volume       523.96546
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.24720 0.24795 0.24795 1.00000
  Nd2 Nd 0.00000 0.70234 0.29766 1.00000
  Nd3 Nd 0.79679 0.29808 0.29808 1.00000
  Nd4 Nd 0.50000 0.75193 0.24807 1.00000
  Nd5 Nd 0.50000 0.24807 0.75193 1.00000
  Nd6 Nd 0.20321 0.70192 0.70192 1.00000
  Nd7 Nd 0.00000 0.29766 0.70234 1.00000
  Nd8 Nd 0.75280 0.75205 0.75205 1.00000
获取直接链接