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YEr2TmHg4

Alexandria ALEX

Alex-ID: agm033487572 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
YEr2TmHg4
Alex-ID
agm033487572
元素数
4
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
404.04
ų
晶胞参数 a
7.3917
Å
晶胞参数 b
7.3917
Å
晶胞参数 c
7.3949
Å
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
YEr2TmHg4
Y
2.00 · 12.5%
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
Hg
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.4568
eV/atom
校正后总能量
-50.3171
eV
原始总能量
-50.3171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
14.5779
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D4_471_spg47

分解产物

Y4ErHg5 Y2TmHg3 Er2TmHg3

计算时间

2024-12-24 02:02:40

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: agm033487572).

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 agm033487572
data_agm033487572
_cell_length_a     7.39173
_cell_length_b     7.39173
_cell_length_c     7.39494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.04240
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.74693 0.74693 0.74876 1.00000
  Hg2 Hg 0.74693 0.74693 0.25124 1.00000
  Hg3 Hg 0.25307 0.25307 0.74876 1.00000
  Hg4 Hg 0.25307 0.25307 0.25124 1.00000
  Hg5 Hg 0.25307 0.74693 0.74876 1.00000
  Hg6 Hg 0.74693 0.25307 0.74876 1.00000
  Hg7 Hg 0.25307 0.74693 0.25124 1.00000
  Hg8 Hg 0.74693 0.25307 0.25124 1.00000
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