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Eu2Zn(BO3)2

Alexandria ALEX

Alex-ID: agm002200985 · 空间群: C2/m (#12)

基础信息

化学式
Eu2Zn(BO3)2
Alex-ID
agm002200985
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
129.72
ų
晶胞参数 a
5.1463
Å
晶胞参数 b
5.3011
Å
晶胞参数 c
6.1614
Å
α 角
114.26
°
β 角
90.00
°
γ 角
119.04
°

组成

元素组成(原子分数)
组成信息
化学式
Eu2Zn(BO3)2
Eu
2.00 · 18.2%
Zn
1.00 · 9.1%
B
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
-2.8569
eV/atom
校正后总能量
-96.3575
eV
原始总能量
-92.1437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0585
eV
费米能级态密度
3.9605
总磁矩
13.9999
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

Eu2B2O5 ZnO

计算时间

2018-11-19 00:49:35

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: agm002200985).

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 agm002200985
data_agm002200985
_cell_length_a     5.14633
_cell_length_b     5.30108
_cell_length_c     6.16139
_cell_angle_alpha  114.26089
_cell_angle_beta   89.99957
_cell_angle_gamma  119.03952
_cell_volume       129.71743
_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
  Eu1 Eu 0.70549 0.41098 0.18639 1.00000
  Eu2 Eu 0.29451 0.58902 0.81361 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  B1 B 0.94721 0.89442 0.73536 1.00000
  B2 B 0.05279 0.10558 0.26464 1.00000
  O1 O 0.78180 0.56360 0.65777 1.00000
  O2 O 0.19754 0.92966 0.22352 1.00000
  O3 O 0.26789 0.07034 0.77648 1.00000
  O4 O 0.80246 0.07034 0.77648 1.00000
  O5 O 0.73211 0.92966 0.22352 1.00000
  O6 O 0.21820 0.43640 0.34223 1.00000
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