导航

HEAS Data Platform · 材料科学计算数据库

NaCaErZn(GeO3)4

Alexandria ALEX

Alex-ID: agm010486129 · 空间群: C2 (#5)

基础信息

化学式
NaCaErZn(GeO3)4
Alex-ID
agm010486129
元素数
6
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
261.59
ų
晶胞参数 a
6.9944
Å
晶胞参数 b
6.9944
Å
晶胞参数 c
5.5682
Å
α 角
78.90
°
β 角
78.90
°
γ 角
83.81
°

组成

元素组成(原子分数)
组成信息
化学式
NaCaErZn(GeO3)4
Na
1.00 · 5.0%
Ca
1.00 · 5.0%
Er
1.00 · 5.0%
Zn
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-2.5148
eV/atom
校正后总能量
-137.4266
eV
原始总能量
-128.9991
eV

电子结构

间接带隙
2.8443
eV
直接带隙
2.9668
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

Ca3Er2(GeO4)3 NaEr(GeO3)2 Zn2GeO4 Er2Ge2O7 Na4Ge9O20

计算时间

2024-04-23 00:59:05.572741

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: agm010486129).

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 agm010486129
data_agm010486129
_cell_length_a     6.99436
_cell_length_b     6.99436
_cell_length_c     5.56816
_cell_angle_alpha  78.89877
_cell_angle_beta   78.89877
_cell_angle_gamma  83.81271
_cell_volume       261.59355
_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
  Na1 Na 0.30559 0.69441 0.50000 1.00000
  Ca1 Ca 0.69074 0.30926 0.00000 1.00000
  Er1 Er 0.09635 0.90365 0.00000 1.00000
  Zn1 Zn 0.89609 0.10391 0.50000 1.00000
  Ge1 Ge 0.80715 0.61549 0.48664 1.00000
  Ge2 Ge 0.38451 0.19285 0.51336 1.00000
  Ge3 Ge 0.19360 0.37919 0.01724 1.00000
  Ge4 Ge 0.62081 0.80640 0.98276 1.00000
  O1 O 0.68342 0.61034 0.22926 1.00000
  O2 O 0.38966 0.31658 0.77074 1.00000
  O3 O 0.33697 0.38406 0.25321 1.00000
  O4 O 0.61594 0.66303 0.74679 1.00000
  O5 O 0.88657 0.37612 0.59918 1.00000
  O6 O 0.62388 0.11343 0.40082 1.00000
  O7 O 0.10796 0.61464 0.91156 1.00000
  O8 O 0.38536 0.89204 0.08844 1.00000
  O9 O 0.96796 0.80181 0.39925 1.00000
  O10 O 0.19819 0.03204 0.60075 1.00000
  O11 O 0.01597 0.20673 0.11398 1.00000
  O12 O 0.79327 0.98403 0.88602 1.00000
获取直接链接