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ErCu2H7Pt2

Alexandria ALEX

Alex-ID: agm006707702 · 空间群: Immm (#71)

基础信息

化学式
ErCu2H7Pt2
Alex-ID
agm006707702
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
109.05
ų
晶胞参数 a
8.3321
Å
晶胞参数 b
8.3321
Å
晶胞参数 c
3.8563
Å
α 角
76.59
°
β 角
76.59
°
γ 角
24.79
°

组成

元素组成(原子分数)
组成信息
化学式
ErCu2H7Pt2
Er
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1034
eV/atom
形成能
-0.2334
eV/atom
校正后总能量
-50.5374
eV
原始总能量
-50.5374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
1.3351
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

ErH3Pt CuH4 Er(H3Pt)4 Cu

计算时间

2024-02-24 16:47:35

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: agm006707702).

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 agm006707702
data_agm006707702
_cell_length_a     8.33211
_cell_length_b     8.33211
_cell_length_c     3.85631
_cell_angle_alpha  76.58574
_cell_angle_beta   76.58574
_cell_angle_gamma  24.79141
_cell_volume       109.04665
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.73908 0.73908 0.76079 1.00000
  Cu2 Cu 0.26092 0.26092 0.23921 1.00000
  H1 H 0.90128 0.90128 0.59934 1.00000
  H2 H 0.73657 0.73657 0.26371 1.00000
  H3 H 0.60918 0.60918 0.89056 1.00000
  H4 H 0.09872 0.09872 0.40066 1.00000
  H5 H 0.26343 0.26343 0.73629 1.00000
  H6 H 0.39082 0.39082 0.10944 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.38739 0.38739 0.61280 1.00000
  Pt2 Pt 0.61261 0.61261 0.38720 1.00000
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