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Er2HfSc4

Alexandria ALEX

Alex-ID: agm005963900 · 空间群: R3m (#160)

基础信息

化学式
Er2HfSc4
Alex-ID
agm005963900
元素数
3
位点数
7
空间群
R3m (#160)
晶系
trigonal
体积
179.73
ų
晶胞参数 a
3.3479
Å
晶胞参数 b
3.3476
Å
晶胞参数 c
18.6187
Å
α 角
95.15
°
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
Er2HfSc4
Er
2.00 · 28.6%
Hf
1.00 · 14.3%
Sc
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0360
eV/atom
形成能
0.0337
eV/atom
校正后总能量
-44.1697
eV
原始总能量
-44.1697
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
11.4642
总磁矩
-0.7209
μB

其他信息

原型 ID

AB2C4_847_spg8

分解产物

Hf2Sc Er Sc

计算时间

2023-10-19 20:42:01

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: agm005963900).

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 agm005963900
data_agm005963900
_cell_length_a     3.34789
_cell_length_b     3.34760
_cell_length_c     18.61874
_cell_angle_alpha  95.14550
_cell_angle_beta   89.99955
_cell_angle_gamma  120.00286
_cell_volume       179.73479
_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 0.61777 0.23555 0.09095 1.00000
  Er2 Er 0.71684 0.43368 0.38540 1.00000
  Hf1 Hf 0.81021 0.62040 0.66960 1.00000
  Sc1 Sc 0.90144 0.80287 0.94323 1.00000
  Sc2 Sc 0.43310 0.86620 0.53728 1.00000
  Sc3 Sc 0.00100 0.00200 0.23846 1.00000
  Sc4 Sc 0.52104 0.04209 0.80308 1.00000
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