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Na2NpTlH12

Alexandria ALEX

Alex-ID: agm099356971 · 空间群: P1 (#1)

基础信息

化学式
Na2NpTlH12
Alex-ID
agm099356971
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
207.98
ų
晶胞参数 a
6.2271
Å
晶胞参数 b
7.0908
Å
晶胞参数 c
6.5057
Å
α 角
121.94
°
β 角
116.89
°
γ 角
88.93
°

组成

元素组成(原子分数)
组成信息
化学式
Na2NpTlH12
Na
2.00 · 12.5%
Np
1.00 · 6.3%
Tl
1.00 · 6.3%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
-0.0339
eV/atom
校正后总能量
-57.3644
eV
原始总能量
-57.3644
eV

电子结构

间接带隙
0.2623
eV
直接带隙
0.3009
eV
费米能级态密度
3.0364
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D12_60_spg1

分解产物

NaH7 NaH NpH3 Tl

计算时间

2025-05-27 23:34:22

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: agm099356971).

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 agm099356971
data_agm099356971
_cell_length_a     6.22706
_cell_length_b     7.09078
_cell_length_c     6.50569
_cell_angle_alpha  121.93926
_cell_angle_beta   116.88844
_cell_angle_gamma  88.92625
_cell_volume       207.98256
_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
  Na1 Na 0.24616 0.76853 0.59212 1.00000
  Na2 Na 0.79223 0.21224 0.53804 1.00000
  Np1 Np 0.53140 0.60572 0.04333 1.00000
  Tl1 Tl 0.99621 0.80875 0.01180 1.00000
  H1 H 0.25470 0.42370 0.08123 1.00000
  H2 H 0.46511 0.53096 0.65369 1.00000
  H3 H 0.12194 0.53064 0.74090 1.00000
  H4 H 0.83048 0.48533 0.96284 1.00000
  H5 H 0.34556 0.77104 0.29497 1.00000
  H6 H 0.38318 0.30329 0.60121 1.00000
  H7 H 0.29766 0.31546 0.00418 1.00000
  H8 H 0.89219 0.87204 0.44570 1.00000
  H9 H 0.48195 0.92792 0.07376 1.00000
  H10 H 0.77642 0.36590 0.11409 1.00000
  H11 H 0.70663 0.35465 0.18462 1.00000
  H12 H 0.37818 0.22384 0.65750 1.00000
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