导航

HEAS Data Platform · 材料科学计算数据库

Ca2NpO6

Alexandria ALEX

Alex-ID: agm005589263 · 空间群: Pnnm (#58)

基础信息

化学式
Ca2NpO6
Alex-ID
agm005589263
元素数
3
位点数
18
空间群
Pnnm (#58)
晶系
orthorhombic
体积
304.06
ų
晶胞参数 a
5.8527
Å
晶胞参数 b
5.6446
Å
晶胞参数 c
9.2039
Å
α 角
90.00
°
β 角
90.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2NpO6
Ca
4.00 · 22.2%
Np
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0748
eV/atom
形成能
-3.0767
eV/atom
校正后总能量
-148.7681
eV
原始总能量
-140.3407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
16.4584
总磁矩
1.4963
μB

其他信息

原型 ID

AB2C6_641_spg14

分解产物

CaNpO4 CaO8 Ca3NpO6

计算时间

2023-07-09 01:05:37.529574

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: agm005589263).

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 agm005589263
data_agm005589263
_cell_length_a     5.85273
_cell_length_b     5.64456
_cell_length_c     9.20391
_cell_angle_alpha  89.99999
_cell_angle_beta   90.06029
_cell_angle_gamma  90.00002
_cell_volume       304.06118
_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 0.99964 0.49930 0.79633 1.00000
  Ca2 Ca 0.50036 0.99930 0.70367 1.00000
  Ca3 Ca 0.49964 0.00070 0.29633 1.00000
  Ca4 Ca 0.00036 0.50070 0.20367 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  O1 O 0.85223 0.80381 0.34541 1.00000
  O2 O 0.85262 0.80251 0.65398 1.00000
  O3 O 0.79368 0.67151 0.99974 1.00000
  O4 O 0.70632 0.17151 0.50026 1.00000
  O5 O 0.64738 0.30251 0.84602 1.00000
  O6 O 0.64777 0.30381 0.15459 1.00000
  O7 O 0.14777 0.19619 0.65459 1.00000
  O8 O 0.14738 0.19749 0.34602 1.00000
  O9 O 0.20632 0.32849 0.00026 1.00000
  O10 O 0.29368 0.82849 0.49974 1.00000
  O11 O 0.35262 0.69749 0.15398 1.00000
  O12 O 0.35223 0.69619 0.84541 1.00000
获取直接链接