Dy3HoIn2

Alexandria ALEX

Alex-ID: agm049865494 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Dy3HoIn2

Alex-ID

agm049865494

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

340.55

Å³

晶胞参数 a

5.1840

晶胞参数 b

6.7128

晶胞参数 c

9.7862

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

Dy3HoIn2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-0.3461

eV/atom

校正后总能量

-52.0117

原始总能量

-52.0117

电子结构

间接带隙

0.0000

直接带隙

0.0134

费米能级态密度

11.2802

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_756_spg6

分解产物

DyHo3In2 Dy2In

计算时间

2024-11-10 02:43:29.454103

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: agm049865494).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm049865494
data_agm049865494
_cell_length_a     5.18398
_cell_length_b     6.71284
_cell_length_c     9.78616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.55085
_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 0.50000 0.04137 0.53705 1.00000
  Dy2 Dy 0.00000 0.32118 0.68085 1.00000
  Dy3 Dy 0.50000 0.54137 0.46295 1.00000
  Dy4 Dy 0.00000 0.82118 0.31915 1.00000
  Dy5 Dy 0.00000 0.97337 0.96321 1.00000
  Dy6 Dy 0.00000 0.47337 0.03679 1.00000
  Ho1 Ho 0.50000 0.19400 0.18132 1.00000
  Ho2 Ho 0.50000 0.69400 0.81868 1.00000
  In1 In 0.00000 0.29619 0.35658 1.00000
  In2 In 0.50000 0.21949 0.85811 1.00000
  In3 In 0.00000 0.79619 0.64342 1.00000
  In4 In 0.50000 0.71949 0.14189 1.00000

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