Er3Sc3RuRh2

Alexandria ALEX

Alex-ID: agm035928367 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Er3Sc3RuRh2

Alex-ID

agm035928367

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

193.62

Å³

晶胞参数 a

7.2457

晶胞参数 b

7.2457

晶胞参数 c

4.2584

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Er3Sc3RuRh2

3.00 · 33.3%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0055

eV/atom

形成能

-0.6366

eV/atom

校正后总能量

-62.3915

原始总能量

-62.3915

电子结构

间接带隙

0.0000

直接带隙

0.0384

费米能级态密度

9.1638

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_28_spg189

分解产物

Er5Rh3 Sc2Ru ErScRh Er7Rh3

计算时间

2025-01-25 02:58:17

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: agm035928367).

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 agm035928367
data_agm035928367
_cell_length_a     7.24573
_cell_length_b     7.24573
_cell_length_c     4.25840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.61621
_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
  Er1 Er 0.58758 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.58758 0.50000 1.00000
  Er3 Er 0.41242 0.41242 0.50000 1.00000
  Sc1 Sc 0.75024 0.75024 0.00000 1.00000
  Sc2 Sc 0.00000 0.24976 0.00000 1.00000
  Sc3 Sc 0.24976 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000

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