Np2Cr2Se2O5

Alexandria ALEX

Alex-ID: agm002364201 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Np2Cr2Se2O5

Alex-ID

agm002364201

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

178.64

Å³

晶胞参数 a

3.8716

晶胞参数 b

3.8716

晶胞参数 c

12.2283

α 角

99.12

β 角

99.10

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np2Cr2Se2O5

2.00 · 18.2%

5.00 · 45.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.3146

eV/atom

形成能

-2.1588

eV/atom

校正后总能量

-100.6477

原始总能量

-93.1102

电子结构

间接带隙

0.0000

直接带隙

0.0197

费米能级态密度

19.1854

总磁矩

11.9995

μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Cr2Se3 Cr2O3 NpO2

计算时间

2019-02-25 17:46:07

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: agm002364201).

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 agm002364201
data_agm002364201
_cell_length_a     3.87161
_cell_length_b     3.87158
_cell_length_c     12.22835
_cell_angle_alpha  99.12497
_cell_angle_beta   99.10308
_cell_angle_gamma  89.99989
_cell_volume       178.63563
_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
  Np1 Np 0.34431 0.34475 0.68887 1.00000
  Np2 Np 0.65569 0.65525 0.31113 1.00000
  Cr1 Cr 0.07676 0.07613 0.15317 1.00000
  Cr2 Cr 0.92324 0.92387 0.84683 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10111 0.60055 0.20184 1.00000
  O3 O 0.39890 0.89949 0.79816 1.00000
  O4 O 0.60110 0.10051 0.20184 1.00000
  O5 O 0.89889 0.39945 0.79816 1.00000
  Se1 Se 0.20983 0.20961 0.41951 1.00000
  Se2 Se 0.79017 0.79039 0.58049 1.00000

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