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Tb4Pm2SmDy

Alexandria ALEX

Alex-ID: agm004867366 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Tb4Pm2SmDy
Alex-ID
agm004867366
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
539.79
ų
晶胞参数 a
9.5442
Å
晶胞参数 b
9.5442
Å
晶胞参数 c
11.8490
Å
α 角
128.37
°
β 角
128.37
°
γ 角
88.40
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Pm2SmDy
Tb
8.00 · 50.0%
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Dy
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4298
eV/atom
形成能
0.4172
eV/atom
校正后总能量
-68.0404
eV
原始总能量
-68.0404
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
36.2879
总磁矩
6.2761
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

Tb5Pm3 Tb4Pm3Sm Tb5Sm Tb(SmDy3)2

计算时间

2023-01-28 04:19:01.019842

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: agm004867366).

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 agm004867366
data_agm004867366
_cell_length_a     9.54415
_cell_length_b     9.54415
_cell_length_c     11.84904
_cell_angle_alpha  128.37026
_cell_angle_beta   128.37032
_cell_angle_gamma  88.39909
_cell_volume       539.78801
_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 0.24682 0.75295 0.99983 1.00000
  Tb2 Tb 0.74705 0.25318 0.50017 1.00000
  Tb3 Tb 0.25295 0.74681 0.49983 1.00000
  Tb4 Tb 0.75319 0.24705 0.00017 1.00000
  Tb5 Tb 0.74922 0.74878 0.99641 1.00000
  Tb6 Tb 0.75122 0.75078 0.50359 1.00000
  Tb7 Tb 0.24878 0.24922 0.49641 1.00000
  Tb8 Tb 0.25078 0.25122 0.00359 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.99999 0.00000 1.00000 1.00000
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