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Ba2ErZrO6

Alexandria ALEX

Alex-ID: agm002230541 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ba2ErZrO6
Alex-ID
agm002230541
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
162.21
ų
晶胞参数 a
6.1091
Å
晶胞参数 b
6.1091
Å
晶胞参数 c
6.1092
Å
α 角
60.27
°
β 角
60.27
°
γ 角
60.27
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2ErZrO6
O
6.00 · 60.0%
Ba
2.00 · 20.0%
Zr
1.00 · 10.0%
Er
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-3.4211
eV/atom
校正后总能量
-80.9164
eV
原始总能量
-76.7026
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0232
eV
费米能级态密度
5.9715
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Ba3Zr2O7 Ba2ZrO4 BaO3 Er2O3

计算时间

2018-07-13 13:10:19

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: agm002230541).

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 agm002230541
data_agm002230541
_cell_length_a     6.10905
_cell_length_b     6.10907
_cell_length_c     6.10918
_cell_angle_alpha  60.26859
_cell_angle_beta   60.27110
_cell_angle_gamma  60.27130
_cell_volume       162.20571
_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
  O1 O 0.25735 0.78504 0.70194 1.00000
  O2 O 0.78523 0.70175 0.25749 1.00000
  O3 O 0.70178 0.25707 0.78519 1.00000
  O4 O 0.74264 0.21494 0.29804 1.00000
  O5 O 0.29820 0.74291 0.21479 1.00000
  O6 O 0.21476 0.29823 0.74249 1.00000
  Ba1 Ba 0.25036 0.25031 0.25038 1.00000
  Ba2 Ba 0.74962 0.74967 0.74960 1.00000
  Zr1 Zr 0.49999 0.49999 0.49999 1.00000
  Er1 Er 0.99999 0.99999 0.99999 1.00000
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