Na2YCr(GeO3)4

Alexandria ALEX

Alex-ID: agm011292010 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Na2YCr(GeO3)4

Alex-ID

agm011292010

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

259.03

Å³

晶胞参数 a

6.9406

晶胞参数 b

6.9406

晶胞参数 c

5.6441

α 角

77.70

β 角

102.30

γ 角

96.04

组成

元素组成（原子分数）

组成信息

化学式

Na2YCr(GeO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-2.4128

eV/atom

校正后总能量

-144.9477

原始总能量

-134.5072

电子结构

间接带隙

2.8956

直接带隙

2.9083

费米能级态密度

0.0000

总磁矩

2.9899

μB

其他信息

原型 ID

ABC2D4E12_5_spg5

分解产物

NaCr(GeO3)2 Na4Ge9O20 Y2Ge2O7 NaYGeO4

计算时间

2024-12-31 15:14:34

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: agm011292010).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011292010
data_agm011292010
_cell_length_a     6.94059
_cell_length_b     6.94059
_cell_length_c     5.64408
_cell_angle_alpha  77.69676
_cell_angle_beta   102.30324
_cell_angle_gamma  96.04202
_cell_volume       259.02943
_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 0.69464 0.69464 0.50000 1.00000
  Na2 Na 0.31020 0.31020 0.00000 1.00000
  Y1 Y 0.09600 0.09600 0.50000 1.00000
  Cr1 Cr 0.89948 0.89948 0.00000 1.00000
  Ge1 Ge 0.19709 0.62250 0.47837 1.00000
  Ge2 Ge 0.38662 0.80089 0.99246 1.00000
  Ge3 Ge 0.62250 0.19709 0.52163 1.00000
  Ge4 Ge 0.80089 0.38662 0.00754 1.00000
  O1 O 0.01795 0.80079 0.36283 1.00000
  O2 O 0.18920 0.96105 0.91114 1.00000
  O3 O 0.10105 0.38795 0.58021 1.00000
  O4 O 0.34430 0.61358 0.25530 1.00000
  O5 O 0.62951 0.89440 0.07876 1.00000
  O6 O 0.37657 0.67536 0.74287 1.00000
  O7 O 0.61358 0.34430 0.74470 1.00000
  O8 O 0.38795 0.10105 0.41979 1.00000
  O9 O 0.67536 0.37657 0.25713 1.00000
  O10 O 0.89440 0.62951 0.92124 1.00000
  O11 O 0.80079 0.01795 0.63717 1.00000
  O12 O 0.96105 0.18920 0.08886 1.00000

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