Cs2Ba4Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010901779 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2Ba4Np(GeO4)4

Alex-ID

agm010901779

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

532.54

Å³

晶胞参数 a

7.4514

晶胞参数 b

7.4863

晶胞参数 c

10.6475

α 角

101.28

β 角

90.98

γ 角

113.18

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ba4Np(GeO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0091

eV/atom

形成能

-2.7449

eV/atom

校正后总能量

-194.2567

原始总能量

-183.0200

电子结构

间接带隙

0.5960

直接带隙

0.5962

费米能级态密度

0.0357

总磁矩

1.0000

μB

其他信息

原型 ID

AB2C4D4E16_16_spg2

分解产物

BaGeO3 Cs2NpO4

计算时间

2024-08-24 23:50:58.984137

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: agm010901779).

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 agm010901779
data_agm010901779
_cell_length_a     7.45135
_cell_length_b     7.48633
_cell_length_c     10.64748
_cell_angle_alpha  101.28307
_cell_angle_beta   90.97967
_cell_angle_gamma  113.17530
_cell_volume       532.54431
_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
  Cs1 Cs 0.67533 0.32886 0.55055 1.00000
  Cs2 Cs 0.32467 0.67114 0.44945 1.00000
  Ba1 Ba 0.22558 0.96698 0.87690 1.00000
  Ba2 Ba 0.77442 0.03302 0.12310 1.00000
  Ba3 Ba 0.74173 0.46797 0.91844 1.00000
  Ba4 Ba 0.25827 0.53203 0.08156 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67726 0.89117 0.77520 1.00000
  Ge2 Ge 0.32274 0.10883 0.22480 1.00000
  Ge3 Ge 0.25520 0.46573 0.75695 1.00000
  Ge4 Ge 0.74480 0.53427 0.24305 1.00000
  O1 O 0.61846 0.07586 0.87145 1.00000
  O2 O 0.38154 0.92414 0.12855 1.00000
  O3 O 0.82854 0.83030 0.87243 1.00000
  O4 O 0.17146 0.16970 0.12757 1.00000
  O5 O 0.76272 0.95515 0.62806 1.00000
  O6 O 0.23728 0.04485 0.37194 1.00000
  O7 O 0.45158 0.67176 0.71024 1.00000
  O8 O 0.54842 0.32824 0.28976 1.00000
  O9 O 0.10843 0.56248 0.85278 1.00000
  O10 O 0.89157 0.43752 0.14722 1.00000
  O11 O 0.13391 0.31942 0.60405 1.00000
  O12 O 0.86609 0.68058 0.39595 1.00000
  O13 O 0.35673 0.35625 0.85440 1.00000
  O14 O 0.64327 0.64375 0.14560 1.00000
  O15 O 0.85467 0.06656 0.38572 1.00000
  O16 O 0.14533 0.93344 0.61428 1.00000

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