导航

HEAS Data Platform · 材料科学计算数据库

Tb2ErThSc4

Alexandria ALEX

Alex-ID: agm004863552 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tb2ErThSc4
Alex-ID
agm004863552
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
223.30
ų
晶胞参数 a
4.9394
Å
晶胞参数 b
4.9441
Å
晶胞参数 c
10.3940
Å
α 角
61.61
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2ErThSc4
Tb
2.00 · 25.0%
Er
1.00 · 12.5%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
0.0433
eV/atom
校正后总能量
-46.2297
eV
原始总能量
-46.2297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9471
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

TbErTh2 Tb5Er Er2Th Sc

计算时间

2023-01-29 02:46:06.653401

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: agm004863552).

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 agm004863552
data_agm004863552
_cell_length_a     4.93942
_cell_length_b     4.94413
_cell_length_c     10.39397
_cell_angle_alpha  61.60844
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99975
_cell_volume       223.30124
_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 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75236 0.74781 1.00000
  Sc2 Sc 1.00000 0.24764 0.25219 1.00000
  Sc3 Sc 0.50000 0.74761 0.25206 1.00000
  Sc4 Sc 0.50000 0.25239 0.74794 1.00000
获取直接链接