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Dy4TmAs5

Alexandria ALEX

Alex-ID: agm064092873 · 空间群: Immm (#71)

基础信息

化学式
Dy4TmAs5
Alex-ID
agm064092873
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
245.10
ų
晶胞参数 a
10.8688
Å
晶胞参数 b
10.8688
Å
晶胞参数 c
10.8688
Å
α 角
158.22
°
β 角
148.99
°
γ 角
38.22
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4TmAs5
Dy
4.00 · 40.0%
Tm
1.00 · 10.0%
As
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.5285
eV/atom
校正后总能量
-61.4192
eV
原始总能量
-61.4192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1943
eV
费米能级态密度
1.2177
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

Dy3TmAs4 DyAs

计算时间

2025-01-20 11:08:33

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: agm064092873).

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 agm064092873
data_agm064092873
_cell_length_a     10.86884
_cell_length_b     10.86884
_cell_length_c     10.86884
_cell_angle_alpha  158.22157
_cell_angle_beta   148.98592
_cell_angle_gamma  38.21765
_cell_volume       245.09903
_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
  Dy1 Dy 0.40017 0.40017 0.00000 1.00000
  Dy2 Dy 0.80057 0.80057 0.00000 1.00000
  Dy3 Dy 0.19943 0.19943 0.00000 1.00000
  Dy4 Dy 0.59983 0.59983 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.09867 0.59867 0.50000 1.00000
  As2 As 0.29983 0.79983 0.50000 1.00000
  As3 As 0.70017 0.20017 0.50000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  As5 As 0.90133 0.40133 0.50000 1.00000
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