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CaNd2PuO8

Alexandria ALEX

Alex-ID: agm004906563 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CaNd2PuO8
Alex-ID
agm004906563
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
170.68
ų
晶胞参数 a
4.1374
Å
晶胞参数 b
5.4416
Å
晶胞参数 c
7.6324
Å
α 角
90.00
°
β 角
90.00
°
γ 角
96.65
°

组成

元素组成（原子分数）
组成信息
化学式
CaNd2PuO8
Ca
1.00 · 8.3%
Nd
2.00 · 16.7%
Pu
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1075
eV/atom
形成能
-3.1929
eV/atom
校正后总能量
-103.8590
eV
原始总能量
-98.2407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0275
eV
费米能级态密度
3.8690
总磁矩
1.0296
μB

其他信息

原型 ID

ABC2D8_357_spg10

分解产物

NdO2 Ca3PuO6 NdPuO5

计算时间

2023-01-01 22:25:28.194644

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: agm004906563).

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 agm004906563
data_agm004906563
_cell_length_a     4.13736
_cell_length_b     5.44164
_cell_length_c     7.63240
_cell_angle_alpha  89.99946
_cell_angle_beta   89.99999
_cell_angle_gamma  96.65303
_cell_volume       170.67904
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.49999 0.50000 0.74720 1.00000
  Nd2 Nd 0.50001 0.50000 0.25280 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04787 0.76653 0.20652 1.00000
  O2 O 0.57162 0.78462 1.00000 1.00000
  O3 O 0.95213 0.23344 0.20653 1.00000
  O4 O 0.95213 0.23347 0.79348 1.00000
  O5 O 0.42838 0.21538 0.00000 1.00000
  O6 O 0.04787 0.76656 0.79347 1.00000
  O7 O 0.51014 0.74701 0.50000 1.00000
  O8 O 0.48986 0.25299 0.50000 1.00000
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