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ErMg6Sc5

Alexandria ALEX

Alex-ID: agm006110199 · 空间群: Immm (#71)

基础信息

化学式
ErMg6Sc5
Alex-ID
agm006110199
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
285.56
ų
晶胞参数 a
5.1258
Å
晶胞参数 b
8.8737
Å
晶胞参数 c
8.8737
Å
α 角
120.01
°
β 角
106.76
°
γ 角
106.76
°

组成

元素组成(原子分数)
组成信息
化学式
ErMg6Sc5
Sc
5.00 · 41.7%
Mg
6.00 · 50.0%
Er
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-0.0411
eV/atom
校正后总能量
-46.2810
eV
原始总能量
-46.2810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
16.4445
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

MgSc ErMg

计算时间

2023-08-31 20:40:41.051143

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: agm006110199).

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 agm006110199
data_agm006110199
_cell_length_a     5.12576
_cell_length_b     8.87367
_cell_length_c     8.87367
_cell_angle_alpha  120.00513
_cell_angle_beta   106.75556
_cell_angle_gamma  106.75556
_cell_volume       285.56222
_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
  Sc1 Sc 0.50000 0.16390 0.83610 1.00000
  Sc2 Sc 1.00000 0.33306 0.66694 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.00000 0.66694 0.33306 1.00000
  Sc5 Sc 0.50000 0.83610 0.16390 1.00000
  Mg1 Mg 0.25519 0.08533 0.42468 1.00000
  Mg2 Mg 0.74481 0.57532 0.91467 1.00000
  Mg3 Mg 0.75995 0.26006 0.26006 1.00000
  Mg4 Mg 0.24005 0.73994 0.73994 1.00000
  Mg5 Mg 0.25519 0.42468 0.08533 1.00000
  Mg6 Mg 0.74481 0.91467 0.57532 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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