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CaNpGaO5

Alexandria ALEX

Alex-ID: agm005065397 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CaNpGaO5
Alex-ID
agm005065397
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
236.82
ų
晶胞参数 a
5.8836
Å
晶胞参数 b
5.8836
Å
晶胞参数 c
7.8343
Å
α 角
103.90
°
β 角
103.90
°
γ 角
107.25
°

组成

元素组成（原子分数）
组成信息
化学式
CaNpGaO5
Ca
2.00 · 12.5%
Np
2.00 · 12.5%
Ga
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0552
eV/atom
形成能
-3.0813
eV/atom
校正后总能量
-134.8263
eV
原始总能量
-127.8034
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0378
eV
费米能级态密度
11.1607
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

CaNp8O18 CaGa4O7 Ca5Np5O19 Ca3NpO6

计算时间

2022-07-12 23:07:16.352449

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: agm005065397).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005065397
data_agm005065397
_cell_length_a     5.88364
_cell_length_b     5.88364
_cell_length_c     7.83429
_cell_angle_alpha  103.89742
_cell_angle_beta   103.89742
_cell_angle_gamma  107.24648
_cell_volume       236.81845
_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
  Ca1 Ca 0.33524 0.66476 0.25000 1.00000
  Ca2 Ca 0.66476 0.33524 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.68265 0.31735 0.25000 1.00000
  Ga2 Ga 0.31735 0.68265 0.75000 1.00000
  O1 O 0.08882 0.91118 0.25000 1.00000
  O2 O 0.91118 0.08882 0.75000 1.00000
  O3 O 0.91489 0.32490 0.12516 1.00000
  O4 O 0.08511 0.67510 0.87484 1.00000
  O5 O 0.67510 0.08511 0.37484 1.00000
  O6 O 0.32490 0.91489 0.62516 1.00000
  O7 O 0.73123 0.62886 0.41579 1.00000
  O8 O 0.26877 0.37114 0.58421 1.00000
  O9 O 0.37114 0.26877 0.08421 1.00000
  O10 O 0.62886 0.73123 0.91579 1.00000
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