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ErMoIO4

Alexandria ALEX

Alex-ID: agm005047697 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ErMoIO4
Alex-ID
agm005047697
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
264.32
ų
晶胞参数 a
6.4972
Å
晶胞参数 b
6.4972
Å
晶胞参数 c
7.0809
Å
α 角
76.40
°
β 角
76.40
°
γ 角
67.19
°

组成

元素组成（原子分数）
组成信息
化学式
ErMoIO4
Er
2.00 · 14.3%
Mo
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1203
eV/atom
形成能
-2.4303
eV/atom
校正后总能量
-107.5779
eV
原始总能量
-94.8976
eV

电子结构

间接带隙
0.4621
eV
直接带隙
0.6878
eV
费米能级态密度
0.2511
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_554_spg12

分解产物

Er2(MoO4)3 Er6MoO12 MoO2 I

计算时间

2022-07-16 05:01:22.533050

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: agm005047697).

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 agm005047697
data_agm005047697
_cell_length_a     6.49716
_cell_length_b     6.49716
_cell_length_c     7.08095
_cell_angle_alpha  76.40073
_cell_angle_beta   76.40073
_cell_angle_gamma  67.18649
_cell_volume       264.32131
_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 0.24440 0.24440 0.86867 1.00000
  Er2 Er 0.75560 0.75560 0.13133 1.00000
  Mo1 Mo 0.63532 0.63532 0.73420 1.00000
  Mo2 Mo 0.36468 0.36468 0.26580 1.00000
  I1 I 0.01612 0.01612 0.24730 1.00000
  I2 I 0.98388 0.98388 0.75270 1.00000
  O1 O 0.30328 0.30328 0.52756 1.00000
  O2 O 0.69672 0.69672 0.47244 1.00000
  O3 O 0.11172 0.49663 0.14946 1.00000
  O4 O 0.53681 0.53681 0.19967 1.00000
  O5 O 0.50337 0.88828 0.85054 1.00000
  O6 O 0.49663 0.11172 0.14946 1.00000
  O7 O 0.46319 0.46319 0.80033 1.00000
  O8 O 0.88828 0.50337 0.85054 1.00000
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