NaCa2PrCo2(GeO3)6

Alexandria ALEX

Alex-ID: agm010341526 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaCa2PrCo2(GeO3)6

Alex-ID

agm010341526

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

793.14

Å³

晶胞参数 a

15.1859

晶胞参数 b

15.1859

晶胞参数 c

5.5112

α 角

85.30

β 角

94.70

γ 角

40.00

组成

元素组成（原子分数）

组成信息

化学式

NaCa2PrCo2(GeO3)6

2.00 · 3.3%

4.00 · 6.7%

2.00 · 3.3%

4.00 · 6.7%

12.00 · 20.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0187

eV/atom

形成能

-2.3835

eV/atom

校正后总能量

-425.6243

原始总能量

-392.8459

电子结构

间接带隙

2.1503

直接带隙

2.1742

费米能级态密度

0.0000

总磁矩

12.0151

μB

其他信息

原型 ID

ABC2D2E6F18_1_spg15

分解产物

CaCoGeO4 CaGeO3 Na4Ge9O20 Co2GeO4 Pr2Ge2O7

计算时间

2025-03-20 16:08:55.959670

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: agm010341526).

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 agm010341526
data_agm010341526
_cell_length_a     15.18594
_cell_length_b     15.18594
_cell_length_c     5.51120
_cell_angle_alpha  85.29515
_cell_angle_beta   94.70485
_cell_angle_gamma  40.00136
_cell_volume       793.13605
_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 0.22028 0.22028 0.75000 1.00000
  Na2 Na 0.77972 0.77972 0.25000 1.00000
  Ca1 Ca 0.90448 0.90448 0.75000 1.00000
  Ca2 Ca 0.56226 0.56226 0.75000 1.00000
  Ca3 Ca 0.43774 0.43774 0.25000 1.00000
  Ca4 Ca 0.09552 0.09552 0.25000 1.00000
  Pr1 Pr 0.70068 0.70068 0.75000 1.00000
  Pr2 Pr 0.29932 0.29932 0.25000 1.00000
  Co1 Co 0.37116 0.37116 0.75000 1.00000
  Co2 Co 0.02778 0.02778 0.75000 1.00000
  Co3 Co 0.97222 0.97222 0.25000 1.00000
  Co4 Co 0.62884 0.62884 0.25000 1.00000
  Ge1 Ge 0.25394 0.68367 0.72965 1.00000
  Ge2 Ge 0.68367 0.25394 0.77035 1.00000
  Ge3 Ge 0.91656 0.33698 0.72623 1.00000
  Ge4 Ge 0.66302 0.08344 0.22623 1.00000
  Ge5 Ge 0.33698 0.91656 0.77377 1.00000
  Ge6 Ge 0.59911 0.02239 0.73773 1.00000
  Ge7 Ge 0.08344 0.66302 0.27377 1.00000
  Ge8 Ge 0.31633 0.74606 0.22965 1.00000
  Ge9 Ge 0.02239 0.59911 0.76227 1.00000
  Ge10 Ge 0.74606 0.31633 0.27035 1.00000
  Ge11 Ge 0.97761 0.40089 0.23773 1.00000
  Ge12 Ge 0.40089 0.97761 0.26227 1.00000
  O1 O 0.63156 0.34622 0.02238 1.00000
  O2 O 0.28513 0.55075 0.85383 1.00000
  O3 O 0.08287 0.85956 0.63845 1.00000
  O4 O 0.28401 0.00751 0.02695 1.00000
  O5 O 0.85956 0.08287 0.86155 1.00000
  O6 O 0.94538 0.20643 0.85079 1.00000
  O7 O 0.99249 0.71599 0.52695 1.00000
  O8 O 0.55075 0.28513 0.64617 1.00000
  O9 O 0.74389 0.51388 0.62997 1.00000
  O10 O 0.79357 0.05462 0.35079 1.00000
  O11 O 0.34622 0.63156 0.47762 1.00000
  O12 O 0.98043 0.67821 0.03092 1.00000
  O13 O 0.48612 0.25611 0.12997 1.00000
  O14 O 0.51388 0.74389 0.87003 1.00000
  O15 O 0.62289 0.89362 0.84172 1.00000
  O16 O 0.65378 0.36844 0.52238 1.00000
  O17 O 0.20643 0.94538 0.64921 1.00000
  O18 O 0.25611 0.48612 0.37003 1.00000
  O19 O 0.42808 0.19661 0.66931 1.00000
  O20 O 0.44925 0.71487 0.35383 1.00000
  O21 O 0.00751 0.28401 0.47305 1.00000
  O22 O 0.05462 0.79357 0.14921 1.00000
  O23 O 0.14044 0.91713 0.13845 1.00000
  O24 O 0.19661 0.42808 0.83069 1.00000
  O25 O 0.71599 0.99249 0.97305 1.00000
  O26 O 0.32179 0.01957 0.53092 1.00000
  O27 O 0.89362 0.62289 0.65828 1.00000
  O28 O 0.91713 0.14044 0.36155 1.00000
  O29 O 0.10638 0.37711 0.34172 1.00000
  O30 O 0.67821 0.98043 0.46908 1.00000
  O31 O 0.71487 0.44925 0.14617 1.00000
  O32 O 0.80339 0.57192 0.16931 1.00000
  O33 O 0.36844 0.65378 0.97762 1.00000
  O34 O 0.57192 0.80339 0.33069 1.00000
  O35 O 0.37711 0.10638 0.15828 1.00000
  O36 O 0.01957 0.32179 0.96908 1.00000

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