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HoErTeO2

Alexandria ALEX

Alex-ID: agm005010233 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
HoErTeO2
Alex-ID
agm005010233
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
201.53
ų
晶胞参数 a
4.0500
Å
晶胞参数 b
6.7498
Å
晶胞参数 c
7.6858
Å
α 角
106.42
°
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
HoErTeO2
Ho
2.00 · 20.0%
Er
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.2701
eV/atom
校正后总能量
-77.0999
eV
原始总能量
-74.2907
eV

电子结构

间接带隙
1.9234
eV
直接带隙
2.4004
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1922_spg11

分解产物

HoErTeO2

计算时间

2022-07-04 22:31:39.018144

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: agm005010233).

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 agm005010233
data_agm005010233
_cell_length_a     4.05002
_cell_length_b     6.74976
_cell_length_c     7.68581
_cell_angle_alpha  106.42312
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.53240
_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
  Ho1 Ho 0.25000 0.66728 0.92157 1.00000
  Ho2 Ho 0.75000 0.33272 0.07843 1.00000
  Er1 Er 0.25000 0.66125 0.41093 1.00000
  Er2 Er 0.75000 0.33875 0.58907 1.00000
  Te1 Te 0.25000 0.04707 0.75902 1.00000
  Te2 Te 0.75000 0.95293 0.24098 1.00000
  O1 O 0.75000 0.50728 0.37906 1.00000
  O2 O 0.25000 0.49272 0.62094 1.00000
  O3 O 0.75000 0.51970 0.87737 1.00000
  O4 O 0.25000 0.48030 0.12263 1.00000
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