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NpTl2AsO6

Alexandria ALEX

Alex-ID: agm004923398 · 空间群: P1 (#1)

基础信息

化学式
NpTl2AsO6
Alex-ID
agm004923398
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
192.57
ų
晶胞参数 a
5.7390
Å
晶胞参数 b
5.7445
Å
晶胞参数 c
7.0028
Å
α 角
65.97
°
β 角
65.98
°
γ 角
79.79
°

组成

元素组成(原子分数)
组成信息
化学式
NpTl2AsO6
Np
1.00 · 10.0%
Tl
2.00 · 20.0%
As
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0746
eV/atom
形成能
-2.0973
eV/atom
校正后总能量
-73.0450
eV
原始总能量
-68.8312
eV

电子结构

间接带隙
0.3841
eV
直接带隙
0.4287
eV
费米能级态密度
-0.0098
总磁矩
-0.0680
μB

其他信息

原型 ID

ABC2D6_1962_spg1

分解产物

Np3TlO9 NpO3 As2O3 Tl3AsO4

计算时间

2023-01-15 03:41:10.094519

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: agm004923398).

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 agm004923398
data_agm004923398
_cell_length_a     5.73898
_cell_length_b     5.74453
_cell_length_c     7.00281
_cell_angle_alpha  65.96656
_cell_angle_beta   65.97576
_cell_angle_gamma  79.79401
_cell_volume       192.56924
_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 0.00475 0.00182 0.00564 1.00000
  Tl1 Tl 0.75682 0.28327 0.44141 1.00000
  Tl2 Tl 0.27117 0.76491 0.45367 1.00000
  As1 As 0.44226 0.44137 0.94009 1.00000
  O1 O 0.20646 0.20535 0.71197 1.00000
  O2 O 0.86288 0.85320 0.88228 1.00000
  O3 O 0.28853 0.66688 0.06654 1.00000
  O4 O 0.66761 0.28531 0.06651 1.00000
  O5 O 0.18578 0.18580 0.11926 1.00000
  O6 O 0.81372 0.81209 0.31264 1.00000
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