NaP2H3

Alexandria ALEX

Alex-ID: agm094873031 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaP2H3

Alex-ID

agm094873031

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

404.04

Å³

晶胞参数 a

4.8811

晶胞参数 b

5.9021

晶胞参数 c

14.0285

α 角

89.05

β 角

89.12

γ 角

89.93

组成

元素组成（原子分数）

组成信息

化学式

NaP2H3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0539

eV/atom

形成能

-0.1696

eV/atom

校正后总能量

-91.5030

原始总能量

-91.5030

电子结构

间接带隙

0.0756

直接带隙

0.5879

费米能级态密度

1.2253

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_6979_spg2

分解产物

NaP2 PH3 NaPH2

计算时间

2025-05-28 00:51:50

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: agm094873031).

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

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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 agm094873031
data_agm094873031
_cell_length_a     4.88114
_cell_length_b     5.90209
_cell_length_c     14.02851
_cell_angle_alpha  89.05310
_cell_angle_beta   89.11956
_cell_angle_gamma  89.92911
_cell_volume       404.04325
_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 0.51028 0.62570 0.80695 1.00000
  Na2 Na 0.48972 0.37430 0.19305 1.00000
  Na3 Na 0.48370 0.87132 0.29340 1.00000
  Na4 Na 0.51630 0.12868 0.70660 1.00000
  P1 P 0.98795 0.17345 0.25677 1.00000
  P2 P 0.01205 0.82655 0.74323 1.00000
  P3 P 0.01290 0.43685 0.74849 1.00000
  P4 P 0.98710 0.56315 0.25151 1.00000
  P5 P 0.50013 0.19016 0.99716 1.00000
  P6 P 0.49987 0.80984 0.00284 1.00000
  P7 P 0.49016 0.31120 0.50271 1.00000
  P8 P 0.50984 0.68880 0.49729 1.00000
  H1 H 0.97995 0.15583 0.15437 1.00000
  H2 H 0.02005 0.84417 0.84563 1.00000
  H3 H 0.01310 0.41538 0.64665 1.00000
  H4 H 0.98690 0.58462 0.35335 1.00000
  H5 H 0.24403 0.29757 0.44912 1.00000
  H6 H 0.75597 0.70243 0.55088 1.00000
  H7 H 0.71568 0.20713 0.92673 1.00000
  H8 H 0.28432 0.79287 0.07327 1.00000
  H9 H 0.70928 0.79234 0.07321 1.00000
  H10 H 0.29072 0.20766 0.92679 1.00000
  H11 H 0.33952 0.72028 0.58047 1.00000
  H12 H 0.66048 0.27972 0.41953 1.00000

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