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Zr2MoI

Alexandria ALEX

Alex-ID: agm002905970 · 空间群: I-42d (#122)

基础信息

化学式
Zr2MoI
Alex-ID
agm002905970
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
250.03
ų
晶胞参数 a
6.0632
Å
晶胞参数 b
6.0632
Å
晶胞参数 c
8.0398
Å
α 角
67.85
°
β 角
67.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2MoI
I
2.00 · 25.0%
Mo
2.00 · 25.0%
Zr
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.3138
eV/atom
形成能
0.9297
eV/atom
校正后总能量
-51.5172
eV
原始总能量
-51.5172
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
7.6729
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

ZrMo2 Zr ZrI2

计算时间

2016-12-11 23:52:47

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: agm002905970).

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 agm002905970
data_agm002905970
_cell_length_a     6.06320
_cell_length_b     6.06320
_cell_length_c     8.03983
_cell_angle_alpha  67.84752
_cell_angle_beta   67.84752
_cell_angle_gamma  90.00000
_cell_volume       250.03202
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.54518 0.12500 0.25000 1.00000
  Zr2 Zr 0.20482 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.45482 0.75000 1.00000
  Zr4 Zr 0.87500 0.79518 0.75000 1.00000
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