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DyCrO2

Alexandria ALEX

Alex-ID: agm005243710 · 空间群: I4_1/amd (#141)

基础信息

化学式
DyCrO2
Alex-ID
agm005243710
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
220.02
ų
晶胞参数 a
7.2950
Å
晶胞参数 b
7.2950
Å
晶胞参数 c
7.2950
Å
α 角
130.39
°
β 角
130.39
°
γ 角
72.78
°

组成

元素组成(原子分数)
组成信息
化学式
DyCrO2
Dy
4.00 · 25.0%
Cr
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5512
eV/atom
形成能
-2.4604
eV/atom
校正后总能量
-135.9406
eV
原始总能量
-122.2703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
4.4744
总磁矩
13.3709
μB

其他信息

原型 ID

ABC2_6870_spg141

分解产物

DyCrO3 Dy2O3 Cr

计算时间

2023-05-07 08:27:46.153671

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: agm005243710).

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 agm005243710
data_agm005243710
_cell_length_a     7.29505
_cell_length_b     7.29505
_cell_length_c     7.29505
_cell_angle_alpha  130.38961
_cell_angle_beta   130.38961
_cell_angle_gamma  72.78467
_cell_volume       220.01922
_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
  Dy1 Dy 0.37500 0.62500 0.25000 1.00000
  Dy2 Dy 0.37500 0.12500 0.75000 1.00000
  Dy3 Dy 0.37500 0.62500 0.75000 1.00000
  Dy4 Dy 0.87500 0.62500 0.25000 1.00000
  Cr1 Cr 0.87500 0.12500 0.25000 1.00000
  Cr2 Cr 0.87500 0.62500 0.75000 1.00000
  Cr3 Cr 0.87500 0.12500 0.75000 1.00000
  Cr4 Cr 0.37500 0.12500 0.25000 1.00000
  O1 O 0.14564 0.42275 0.72289 1.00000
  O2 O 0.69986 0.42275 0.27711 1.00000
  O3 O 0.17275 0.94986 0.77711 1.00000
  O4 O 0.60436 0.82725 0.77711 1.00000
  O5 O 0.17275 0.39564 0.22289 1.00000
  O6 O 0.05014 0.82725 0.22289 1.00000
  O7 O 0.57725 0.30014 0.72289 1.00000
  O8 O 0.57725 0.85436 0.27711 1.00000
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