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TbCe2DyAs4

Alexandria ALEX

Alex-ID: agm004840468 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
TbCe2DyAs4
Alex-ID
agm004840468
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
205.28
ų
晶胞参数 a
4.1733
Å
晶胞参数 b
7.2174
Å
晶胞参数 c
7.2300
Å
α 角
70.50
°
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
TbCe2DyAs4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Dy
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-1.4839
eV/atom
校正后总能量
-51.5734
eV
原始总能量
-51.5734
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
10.9539
总磁矩
1.2671
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

CeDy2As3 Tb2CeAs3 CeAs

计算时间

2022-07-12 11:27:58.607442

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: agm004840468).

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 agm004840468
data_agm004840468
_cell_length_a     4.17329
_cell_length_b     7.21738
_cell_length_c     7.22999
_cell_angle_alpha  70.50333
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       205.28205
_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 1.00000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.74655 0.75051 1.00000
  As2 As 1.00000 0.25346 0.24948 1.00000
  As3 As 0.50000 0.74610 0.25194 1.00000
  As4 As 0.50000 0.25390 0.74806 1.00000
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