NaCaMgV(GeO3)4

Alexandria ALEX

Alex-ID: agm010379966 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

NaCaMgV(GeO3)4

Alex-ID

agm010379966

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

245.93

Å³

晶胞参数 a

6.8351

晶胞参数 b

6.8351

晶胞参数 c

5.5298

α 角

77.69

β 角

77.69

γ 角

83.34

组成

元素组成（原子分数）

组成信息

化学式

NaCaMgV(GeO3)4

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4673

eV/atom

校正后总能量

-141.3480

原始总能量

-131.2385

电子结构

间接带隙

2.1835

直接带隙

2.2150

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

NaCaMgV(GeO3)4

计算时间

2024-04-08 06:10:20

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: agm010379966).

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 agm010379966
data_agm010379966
_cell_length_a     6.83510
_cell_length_b     6.83510
_cell_length_c     5.52981
_cell_angle_alpha  77.68962
_cell_angle_beta   77.68962
_cell_angle_gamma  83.34404
_cell_volume       245.92903
_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 0.30242 0.69758 0.50000 1.00000
  Ca1 Ca 0.69411 0.30589 0.00000 1.00000
  Mg1 Mg 0.90879 0.09121 0.50000 1.00000
  V1 V 0.09199 0.90801 0.00000 1.00000
  Ge1 Ge 0.38367 0.18915 0.52740 1.00000
  Ge2 Ge 0.81085 0.61633 0.47260 1.00000
  Ge3 Ge 0.61548 0.80821 0.97875 1.00000
  Ge4 Ge 0.19179 0.38452 0.02125 1.00000
  O1 O 0.39070 0.33304 0.76285 1.00000
  O2 O 0.66696 0.60930 0.23715 1.00000
  O3 O 0.62084 0.66096 0.74466 1.00000
  O4 O 0.33904 0.37916 0.25534 1.00000
  O5 O 0.62688 0.10110 0.41681 1.00000
  O6 O 0.89890 0.37312 0.58319 1.00000
  O7 O 0.37171 0.90442 0.07483 1.00000
  O8 O 0.09558 0.62829 0.92517 1.00000
  O9 O 0.18947 0.02425 0.62966 1.00000
  O10 O 0.97575 0.81053 0.37034 1.00000
  O11 O 0.80426 0.97921 0.88966 1.00000
  O12 O 0.02079 0.19574 0.11034 1.00000

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