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Er36Ga5Ni13

Alexandria ALEX

Alex-ID: agm009268403 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er36Ga5Ni13
Alex-ID
agm009268403
元素数
3
位点数
54
空间群
C2/m (#12)
晶系
monoclinic
体积
1,278.65
ų
晶胞参数 a
8.2193
Å
晶胞参数 b
8.2193
Å
晶胞参数 c
21.3105
Å
α 角
76.24
°
β 角
103.76
°
γ 角
112.01
°

组成

元素组成（原子分数）
组成信息
化学式
Er36Ga5Ni13
Er
36.00 · 66.7%
Ga
5.00 · 9.3%
Ni
13.00 · 24.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3795
eV/atom
校正后总能量
-275.1028
eV
原始总能量
-275.1028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
46.7088
总磁矩
0.0000
μB

其他信息

原型 ID

A5B13C36_0_spg12

分解产物

Er36Ga5Ni13

计算时间

2025-02-01 10:17:42

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: agm009268403).

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 agm009268403
data_agm009268403
_cell_length_a     8.21931
_cell_length_b     8.21931
_cell_length_c     21.31048
_cell_angle_alpha  76.24275
_cell_angle_beta   103.75725
_cell_angle_gamma  112.01173
_cell_volume       1278.64962
_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 0.89031 0.10969 0.84684 1.00000
  Er2 Er 0.55744 0.44256 0.18022 1.00000
  Er3 Er 0.21035 0.78965 0.51024 1.00000
  Er4 Er 0.10969 0.89031 0.15316 1.00000
  Er5 Er 0.78965 0.21035 0.48976 1.00000
  Er6 Er 0.44256 0.55744 0.81978 1.00000
  Er7 Er 0.24102 0.75898 0.02280 1.00000
  Er8 Er 0.91814 0.08186 0.36451 1.00000
  Er9 Er 0.57117 0.42883 0.68739 1.00000
  Er10 Er 0.75898 0.24102 0.97720 1.00000
  Er11 Er 0.42883 0.57117 0.31261 1.00000
  Er12 Er 0.08186 0.91814 0.63549 1.00000
  Er13 Er 0.18909 0.42149 0.94191 1.00000
  Er14 Er 0.85696 0.75376 0.27617 1.00000
  Er15 Er 0.52072 0.08746 0.60817 1.00000
  Er16 Er 0.42149 0.18909 0.05809 1.00000
  Er17 Er 0.08746 0.52072 0.39183 1.00000
  Er18 Er 0.75376 0.85696 0.72383 1.00000
  Er19 Er 0.81091 0.57851 0.05809 1.00000
  Er20 Er 0.47928 0.91254 0.39183 1.00000
  Er21 Er 0.14304 0.24624 0.72383 1.00000
  Er22 Er 0.57851 0.81091 0.94191 1.00000
  Er23 Er 0.24624 0.14304 0.27617 1.00000
  Er24 Er 0.91254 0.47928 0.60817 1.00000
  Er25 Er 0.67504 0.88867 0.10681 1.00000
  Er26 Er 0.34850 0.22360 0.44170 1.00000
  Er27 Er 0.00968 0.56102 0.77080 1.00000
  Er28 Er 0.88867 0.67504 0.89319 1.00000
  Er29 Er 0.56102 0.00968 0.22920 1.00000
  Er30 Er 0.22360 0.34850 0.55830 1.00000
  Er31 Er 0.11133 0.32496 0.10681 1.00000
  Er32 Er 0.77640 0.65150 0.44170 1.00000
  Er33 Er 0.43898 0.99032 0.77080 1.00000
  Er34 Er 0.32496 0.11133 0.89319 1.00000
  Er35 Er 0.99032 0.43898 0.22920 1.00000
  Er36 Er 0.65150 0.77640 0.55830 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.66943 0.33057 0.33300 1.00000
  Ga3 Ga 0.33057 0.66943 0.66700 1.00000
  Ga4 Ga 0.66712 0.33288 0.83077 1.00000
  Ga5 Ga 0.33288 0.66712 0.16923 1.00000
  Ni1 Ni 0.54990 0.45010 0.94974 1.00000
  Ni2 Ni 0.22167 0.77833 0.28062 1.00000
  Ni3 Ni 0.87739 0.12261 0.62067 1.00000
  Ni4 Ni 0.45010 0.54990 0.05026 1.00000
  Ni5 Ni 0.12261 0.87739 0.37933 1.00000
  Ni6 Ni 0.77833 0.22167 0.71938 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.24706 0.75294 0.87366 1.00000
  Ni9 Ni 0.91717 0.08283 0.20592 1.00000
  Ni10 Ni 0.58005 0.41995 0.54259 1.00000
  Ni11 Ni 0.75294 0.24706 0.12634 1.00000
  Ni12 Ni 0.41995 0.58005 0.45741 1.00000
  Ni13 Ni 0.08283 0.91717 0.79408 1.00000
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