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Ba2YZnO5

Alexandria ALEX

Alex-ID: agm005150150 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2YZnO5
Alex-ID
agm005150150
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
306.04
ų
晶胞参数 a
3.5800
Å
晶胞参数 b
7.8709
Å
晶胞参数 c
11.1532
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2YZnO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Zn
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1035
eV/atom
形成能
-2.7365
eV/atom
校正后总能量
-122.0132
eV
原始总能量
-114.9903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
15.7481
总磁矩
2.1683
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

BaY2O4 Ba2ZnO3 BaZnO2 BaO3

计算时间

2023-01-17 17:36:53.839232

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: agm005150150).

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 agm005150150
data_agm005150150
_cell_length_a     3.58003
_cell_length_b     7.87085
_cell_length_c     11.15320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.14543
_cell_volume       306.03889
_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
  Ba1 Ba 0.86867 0.73734 0.82182 1.00000
  Ba2 Ba 0.11026 0.22052 0.68148 1.00000
  Ba3 Ba 0.13133 0.26266 0.32182 1.00000
  Ba4 Ba 0.88974 0.77948 0.18148 1.00000
  Y1 Y 0.79877 0.59755 0.52163 1.00000
  Y2 Y 0.20123 0.40245 0.02163 1.00000
  Zn1 Zn 0.54535 0.09070 0.94545 1.00000
  Zn2 Zn 0.45465 0.90930 0.44545 1.00000
  O1 O 0.34329 0.68657 0.00396 1.00000
  O2 O 0.67718 0.35436 0.88878 1.00000
  O3 O 0.49719 0.99439 0.78580 1.00000
  O4 O 0.29368 0.58736 0.65272 1.00000
  O5 O 0.95725 0.91451 0.52232 1.00000
  O6 O 0.65671 0.31343 0.50396 1.00000
  O7 O 0.32282 0.64564 0.38878 1.00000
  O8 O 0.50281 0.00561 0.28580 1.00000
  O9 O 0.70632 0.41264 0.15272 1.00000
  O10 O 0.04275 0.08549 0.02232 1.00000
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