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CeSm2DyAs4

Alexandria ALEX

Alex-ID: agm017284912 · 空间群: I-4m2 (#119)

基础信息

化学式
CeSm2DyAs4
Alex-ID
agm017284912
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
208.00
ų
晶胞参数 a
7.2539
Å
晶胞参数 b
7.2539
Å
晶胞参数 c
7.2539
Å
α 角
131.77
°
β 角
131.77
°
γ 角
70.59
°

组成

元素组成(原子分数)
组成信息
化学式
CeSm2DyAs4
Ce
1.00 · 12.5%
Sm
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
0.0070
eV/atom
形成能
-1.5040
eV/atom
校正后总能量
-50.6149
eV
原始总能量
-50.6149
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
6.4497
总磁矩
0.5429
μB

其他信息

原型 ID

ABC2D4_906_spg1

分解产物

CeSm2As3 CeSm5As6 CeDy5As6

计算时间

2025-01-17 16:07:46

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: agm017284912).

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 agm017284912
data_agm017284912
_cell_length_a     7.25387
_cell_length_b     7.25387
_cell_length_c     7.25387
_cell_angle_alpha  131.77212
_cell_angle_beta   131.77212
_cell_angle_gamma  70.58917
_cell_volume       207.99708
_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
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24755 0.24755 0.00000 1.00000
  As2 As 0.75245 0.75245 0.00000 1.00000
  As3 As 0.99751 0.49751 0.50000 1.00000
  As4 As 0.50249 0.00249 0.50000 1.00000
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