导航

HEAS Data Platform · 材料科学计算数据库

YZn2(BO3)2

Alexandria ALEX

Alex-ID: agm004579433 · 空间群: P-3 (#147)

基础信息

化学式
YZn2(BO3)2
Alex-ID
agm004579433
元素数
4
位点数
11
空间群
P-3 (#147)
晶系
trigonal
体积
154.16
ų
晶胞参数 a
5.0084
Å
晶胞参数 b
5.0084
Å
晶胞参数 c
7.0966
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
YZn2(BO3)2
Y
1.00 · 9.1%
Zn
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1931
eV/atom
形成能
-2.5579
eV/atom
校正后总能量
-80.2607
eV
原始总能量
-76.0470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2032
eV
费米能级态密度
1.9963
总磁矩
0.3017
μB

其他信息

原型 ID

AB2C2D6_296_spg164

分解产物

Zn4B6O13 ZnO YBO3 Zn

计算时间

2022-06-23 06:01:21.955088

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: agm004579433).

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 agm004579433
data_agm004579433
_cell_length_a     5.00838
_cell_length_b     5.00838
_cell_length_c     7.09661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.16154
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.30841 1.00000
  Zn2 Zn 0.66667 0.33333 0.69159 1.00000
  B1 B 0.33333 0.66667 0.79697 1.00000
  B2 B 0.66667 0.33333 0.20303 1.00000
  O1 O 0.33045 0.38852 0.80187 1.00000
  O2 O 0.05807 0.66955 0.80187 1.00000
  O3 O 0.61148 0.94193 0.80187 1.00000
  O4 O 0.66955 0.61148 0.19813 1.00000
  O5 O 0.94193 0.33045 0.19813 1.00000
  O6 O 0.38852 0.05807 0.19813 1.00000
获取直接链接