导航

HEAS Data Platform · 材料科学计算数据库

TbCe2DyIn4

Alexandria ALEX

Alex-ID: agm017998970 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
TbCe2DyIn4
Alex-ID
agm017998970
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
219.00
ų
晶胞参数 a
4.9722
Å
晶胞参数 b
4.9722
Å
晶胞参数 c
8.8581
Å
α 角
90.00
°
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
TbCe2DyIn4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.3858
eV/atom
校正后总能量
-35.2686
eV
原始总能量
-35.2686
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
16.2997
总磁矩
2.0574
μB

其他信息

原型 ID

ABC2D4_62_spg10

分解产物

Ce3DyIn4 TbDyIn2 Tb5DyIn6

计算时间

2025-07-01 01:49:26

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: agm017998970).

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 agm017998970
data_agm017998970
_cell_length_a     4.97218
_cell_length_b     4.97218
_cell_length_c     8.85813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.99613
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74956 1.00000
  In2 In 0.50000 0.00000 0.25044 1.00000
  In3 In 0.00000 0.50000 0.25044 1.00000
  In4 In 0.00000 0.50000 0.74956 1.00000
获取直接链接