Er4Ag2RuRh

Alexandria ALEX

Alex-ID: agm034647034 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Er4Ag2RuRh

Alex-ID

agm034647034

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

171.13

Å³

晶胞参数 a

4.8490

晶胞参数 b

4.8490

晶胞参数 c

7.2782

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

Er4Ag2RuRh

4.00 · 50.0%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0085

eV/atom

形成能

-0.5391

eV/atom

校正后总能量

-44.8940

原始总能量

-44.8940

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.4767

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_85_spg111

分解产物

Er6Ag3Ru2Rh Er2AgRh

计算时间

2025-01-01 04:34:44

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: agm034647034).

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 agm034647034
data_agm034647034
_cell_length_a     4.84896
_cell_length_b     4.84896
_cell_length_c     7.27822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.12833
_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 0.50000 0.00000 0.22807 1.00000
  Er2 Er 0.50000 0.00000 0.77193 1.00000
  Er3 Er 0.00000 0.50000 0.77193 1.00000
  Er4 Er 0.00000 0.50000 0.22807 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000

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