导航

HEAS Data Platform · 材料科学计算数据库

Er10In20Ni9

Alexandria ALEX

Alex-ID: agm005246079 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
Er10In20Ni9
Alex-ID
agm005246079
元素数
3
位点数
78
空间群
P4/nmm (#129)
晶系
tetragonal
体积
1,637.28
ų
晶胞参数 a
13.3456
Å
晶胞参数 b
13.3456
Å
晶胞参数 c
9.1928
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
Er10In20Ni9
Er
20.00 · 25.6%
In
40.00 · 51.3%
Ni
18.00 · 23.1%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-0.4118
eV/atom
校正后总能量
-338.2724
eV
原始总能量
-338.2724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
33.9606
总磁矩
-0.0002
μB

其他信息

原型 ID

A9B10C20_1_spg129

分解产物

ErIn2Ni Er3(In2Ni)2 ErIn3

计算时间

2023-03-27 08:59:21.580255

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: agm005246079).

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 agm005246079
data_agm005246079
_cell_length_a     13.34557
_cell_length_b     13.34557
_cell_length_c     9.19280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1637.27571
_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 0.50000 0.00000 0.36125 1.00000
  Er2 Er 0.00000 0.50000 0.63875 1.00000
  Er3 Er 0.50000 0.00000 0.83358 1.00000
  Er4 Er 0.00000 0.50000 0.16642 1.00000
  Er5 Er 0.50000 0.27690 0.76757 1.00000
  Er6 Er 0.50000 0.72310 0.76757 1.00000
  Er7 Er 0.77690 0.00000 0.76757 1.00000
  Er8 Er 0.22310 0.00000 0.76757 1.00000
  Er9 Er 0.00000 0.22310 0.23243 1.00000
  Er10 Er 0.00000 0.77690 0.23243 1.00000
  Er11 Er 0.72310 0.50000 0.23243 1.00000
  Er12 Er 0.27690 0.50000 0.23243 1.00000
  Er13 Er 0.70326 0.20326 0.26805 1.00000
  Er14 Er 0.70326 0.79674 0.26805 1.00000
  Er15 Er 0.29674 0.20326 0.26805 1.00000
  Er16 Er 0.29674 0.79674 0.26805 1.00000
  Er17 Er 0.79674 0.29674 0.73195 1.00000
  Er18 Er 0.79674 0.70326 0.73195 1.00000
  Er19 Er 0.20326 0.29674 0.73195 1.00000
  Er20 Er 0.20326 0.70326 0.73195 1.00000
  In1 In 0.34519 0.65481 0.00000 1.00000
  In2 In 0.34519 0.34519 0.00000 1.00000
  In3 In 0.65481 0.65481 0.00000 1.00000
  In4 In 0.65481 0.34519 0.00000 1.00000
  In5 In 0.15481 0.84519 0.00000 1.00000
  In6 In 0.15481 0.15481 0.00000 1.00000
  In7 In 0.84519 0.84519 0.00000 1.00000
  In8 In 0.84519 0.15481 0.00000 1.00000
  In9 In 0.86921 0.13079 0.50000 1.00000
  In10 In 0.86921 0.86921 0.50000 1.00000
  In11 In 0.13079 0.13079 0.50000 1.00000
  In12 In 0.13079 0.86921 0.50000 1.00000
  In13 In 0.63079 0.36921 0.50000 1.00000
  In14 In 0.63079 0.63079 0.50000 1.00000
  In15 In 0.36921 0.36921 0.50000 1.00000
  In16 In 0.36921 0.63079 0.50000 1.00000
  In17 In 0.50000 0.83359 0.09148 1.00000
  In18 In 0.50000 0.16641 0.09148 1.00000
  In19 In 0.33359 0.00000 0.09148 1.00000
  In20 In 0.66641 0.00000 0.09148 1.00000
  In21 In 0.00000 0.66641 0.90852 1.00000
  In22 In 0.00000 0.33359 0.90852 1.00000
  In23 In 0.16641 0.50000 0.90852 1.00000
  In24 In 0.83359 0.50000 0.90852 1.00000
  In25 In 0.63197 0.13197 0.58941 1.00000
  In26 In 0.63197 0.86803 0.58941 1.00000
  In27 In 0.36803 0.13197 0.58941 1.00000
  In28 In 0.36803 0.86803 0.58941 1.00000
  In29 In 0.86803 0.36803 0.41059 1.00000
  In30 In 0.86803 0.63197 0.41059 1.00000
  In31 In 0.13197 0.36803 0.41059 1.00000
  In32 In 0.13197 0.63197 0.41059 1.00000
  In33 In 0.50000 0.61588 0.23540 1.00000
  In34 In 0.50000 0.38412 0.23540 1.00000
  In35 In 0.11588 0.00000 0.23540 1.00000
  In36 In 0.88412 0.00000 0.23540 1.00000
  In37 In 0.00000 0.88412 0.76460 1.00000
  In38 In 0.00000 0.11588 0.76460 1.00000
  In39 In 0.38412 0.50000 0.76460 1.00000
  In40 In 0.61588 0.50000 0.76460 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.77851 0.40644 1.00000
  Ni4 Ni 0.50000 0.22149 0.40644 1.00000
  Ni5 Ni 0.27851 0.00000 0.40644 1.00000
  Ni6 Ni 0.72149 0.00000 0.40644 1.00000
  Ni7 Ni 0.00000 0.72149 0.59356 1.00000
  Ni8 Ni 0.00000 0.27851 0.59356 1.00000
  Ni9 Ni 0.22149 0.50000 0.59356 1.00000
  Ni10 Ni 0.77851 0.50000 0.59356 1.00000
  Ni11 Ni 0.84472 0.34472 0.10621 1.00000
  Ni12 Ni 0.84472 0.65528 0.10621 1.00000
  Ni13 Ni 0.15528 0.34472 0.10621 1.00000
  Ni14 Ni 0.15528 0.65528 0.10621 1.00000
  Ni15 Ni 0.65528 0.15528 0.89379 1.00000
  Ni16 Ni 0.65528 0.84472 0.89379 1.00000
  Ni17 Ni 0.34472 0.15528 0.89379 1.00000
  Ni18 Ni 0.34472 0.84472 0.89379 1.00000
获取直接链接