NaCaMnNi(GeO3)4

Alexandria ALEX

Alex-ID: agm010427240 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

NaCaMnNi(GeO3)4

Alex-ID

agm010427240

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

245.26

Å³

晶胞参数 a

6.8697

晶胞参数 b

6.8697

晶胞参数 c

5.4766

α 角

77.24

β 角

77.24

γ 角

83.43

组成

元素组成（原子分数）

组成信息

化学式

NaCaMnNi(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

0.0176

eV/atom

形成能

-2.1547

eV/atom

校正后总能量

-139.3368

原始总能量

-127.0644

电子结构

间接带隙

0.9304

直接带隙

1.0555

费米能级态密度

-0.0462

总磁矩

6.0000

μB

其他信息

原型 ID

ABCDE4F12_1_spg5

分解产物

Mn2O3 Ca3Mn2(Ge2O7)2 Ni2GeO4 Na4Ge9O20 Na2GeO3

计算时间

2024-04-08 05:44:18

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: agm010427240).

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 agm010427240
data_agm010427240
_cell_length_a     6.86974
_cell_length_b     6.86974
_cell_length_c     5.47659
_cell_angle_alpha  77.23552
_cell_angle_beta   77.23552
_cell_angle_gamma  83.42941
_cell_volume       245.25609
_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 0.70284 0.29716 0.00000 1.00000
  Ca1 Ca 0.30900 0.69100 0.50000 1.00000
  Mn1 Mn 0.08826 0.91174 0.00000 1.00000
  Ni1 Ni 0.90008 0.09992 0.50000 1.00000
  Ge1 Ge 0.18779 0.38208 0.03441 1.00000
  Ge2 Ge 0.61792 0.81221 0.96559 1.00000
  Ge3 Ge 0.81000 0.61404 0.46816 1.00000
  Ge4 Ge 0.38596 0.19000 0.53184 1.00000
  O1 O 0.32747 0.38838 0.27279 1.00000
  O2 O 0.61162 0.67253 0.72721 1.00000
  O3 O 0.65748 0.61882 0.23979 1.00000
  O4 O 0.38118 0.34252 0.76021 1.00000
  O5 O 0.10255 0.62782 0.91723 1.00000
  O6 O 0.37218 0.89745 0.08277 1.00000
  O7 O 0.91060 0.37796 0.57232 1.00000
  O8 O 0.62204 0.08940 0.42768 1.00000
  O9 O 0.02396 0.19063 0.12053 1.00000
  O10 O 0.80937 0.97604 0.87947 1.00000
  O11 O 0.98503 0.80538 0.36491 1.00000
  O12 O 0.19462 0.01497 0.63509 1.00000

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