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Er5NiTe5

Alexandria ALEX

Alex-ID: agm003673493 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er5NiTe5
Alex-ID
agm003673493
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
329.42
ų
晶胞参数 a
6.0680
Å
晶胞参数 b
7.4547
Å
晶胞参数 c
8.4374
Å
α 角
107.40
°
β 角
90.00
°
γ 角
114.02
°

组成

元素组成（原子分数）
组成信息
化学式
Er5NiTe5
Er
5.00 · 45.5%
Ni
1.00 · 9.1%
Te
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1087
eV/atom
形成能
-1.1006
eV/atom
校正后总能量
-56.4131
eV
原始总能量
-56.4131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
8.9302
总磁矩
0.6825
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

ErNi2 Er3Te4 Er6NiTe5

计算时间

2022-04-09 15:50:49.151239

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: agm003673493).

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 agm003673493
data_agm003673493
_cell_length_a     6.06801
_cell_length_b     7.45466
_cell_length_c     8.43741
_cell_angle_alpha  107.39859
_cell_angle_beta   90.00000
_cell_angle_gamma  114.01614
_cell_volume       329.41606
_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 0.85087 0.70175 0.14943 1.00000
  Er2 Er 0.85165 0.70330 0.69584 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.14835 0.29670 0.30416 1.00000
  Er5 Er 0.14913 0.29825 0.85057 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.68387 0.36775 0.33426 1.00000
  Te2 Te 0.66459 0.32918 0.82245 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33541 0.67082 0.17755 1.00000
  Te5 Te 0.31613 0.63225 0.66574 1.00000
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