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LiP2H8NO8

Alexandria ALEX

Alex-ID: agm005277158 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
LiP2H8NO8
Alex-ID
agm005277158
元素数
5
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
753.65
ų
晶胞参数 a
7.8209
Å
晶胞参数 b
12.8657
Å
晶胞参数 c
7.6686
Å
α 角
90.00
°
β 角
102.39
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiP2H8NO8
Li
4.00 · 5.0%
P
8.00 · 10.0%
H
32.00 · 40.0%
N
4.00 · 5.0%
O
32.00 · 40.0%

能量与稳定性

凸包上方能量
0.0056
eV/atom
形成能
-1.8214
eV/atom
校正后总能量
-490.7878
eV
原始总能量
-468.3146
eV

电子结构

间接带隙
5.4819
eV
直接带隙
5.5046
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8E8_5_spg14

分解产物

PH6NO4 LiP(HO2)2

计算时间

2024-10-05 13:56:25

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: agm005277158).

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 agm005277158
data_agm005277158
_cell_length_a     7.82093
_cell_length_b     12.86566
_cell_length_c     7.66861
_cell_angle_alpha  90.00000
_cell_angle_beta   102.39276
_cell_angle_gamma  90.00000
_cell_volume       753.64773
_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
  Li1 Li 0.83353 0.39667 0.30515 1.00000
  Li2 Li 0.16647 0.89667 0.19485 1.00000
  Li3 Li 0.16647 0.60333 0.69485 1.00000
  Li4 Li 0.83353 0.10333 0.80515 1.00000
  P1 P 0.81866 0.16296 0.41413 1.00000
  P2 P 0.18134 0.66296 0.08587 1.00000
  P3 P 0.18134 0.83704 0.58587 1.00000
  P4 P 0.81866 0.33704 0.91413 1.00000
  P5 P 0.24469 0.42399 0.45873 1.00000
  P6 P 0.75531 0.92399 0.04127 1.00000
  P7 P 0.75531 0.57601 0.54127 1.00000
  P8 P 0.24469 0.07601 0.95873 1.00000
  H1 H 0.31287 0.05051 0.47141 1.00000
  H2 H 0.68713 0.55051 0.02859 1.00000
  H3 H 0.68713 0.94949 0.52859 1.00000
  H4 H 0.31287 0.44949 0.97141 1.00000
  H5 H 0.50066 0.12037 0.48573 1.00000
  H6 H 0.49934 0.62037 0.01427 1.00000
  H7 H 0.49934 0.87963 0.51427 1.00000
  H8 H 0.50066 0.37963 0.98573 1.00000
  H9 H 0.31919 0.14470 0.32140 1.00000
  H10 H 0.68081 0.64470 0.17860 1.00000
  H11 H 0.68081 0.85530 0.67860 1.00000
  H12 H 0.31919 0.35530 0.82140 1.00000
  H13 H 0.31878 0.17706 0.53269 1.00000
  H14 H 0.68122 0.67706 0.96731 1.00000
  H15 H 0.68122 0.82294 0.46731 1.00000
  H16 H 0.31878 0.32294 0.03269 1.00000
  H17 H 0.74643 0.18767 0.12758 1.00000
  H18 H 0.25357 0.68767 0.37242 1.00000
  H19 H 0.25357 0.81233 0.87242 1.00000
  H20 H 0.74643 0.31233 0.62758 1.00000
  H21 H 0.95778 0.04036 0.30258 1.00000
  H22 H 0.04222 0.54036 0.19742 1.00000
  H23 H 0.04222 0.95964 0.69742 1.00000
  H24 H 0.95778 0.45964 0.80258 1.00000
  H25 H 0.07941 0.30139 0.53956 1.00000
  H26 H 0.92059 0.80139 0.96044 1.00000
  H27 H 0.92059 0.69861 0.46044 1.00000
  H28 H 0.07941 0.19861 0.03956 1.00000
  H29 H 0.50450 0.43213 0.38553 1.00000
  H30 H 0.49550 0.93213 0.11447 1.00000
  H31 H 0.49550 0.56787 0.61447 1.00000
  H32 H 0.50450 0.06787 0.88553 1.00000
  N1 N 0.36315 0.12326 0.45334 1.00000
  N2 N 0.63685 0.62326 0.04666 1.00000
  N3 N 0.63685 0.87674 0.54666 1.00000
  N4 N 0.36315 0.37674 0.95334 1.00000
  O1 O 0.68506 0.16758 0.22535 1.00000
  O2 O 0.31494 0.66758 0.27465 1.00000
  O3 O 0.31494 0.83242 0.77465 1.00000
  O4 O 0.68506 0.33242 0.72535 1.00000
  O5 O 0.98724 0.10548 0.38207 1.00000
  O6 O 0.01276 0.60548 0.11793 1.00000
  O7 O 0.01276 0.89452 0.61793 1.00000
  O8 O 0.98724 0.39452 0.88207 1.00000
  O9 O 0.72688 0.10437 0.54080 1.00000
  O10 O 0.27312 0.60437 0.95920 1.00000
  O11 O 0.27312 0.89563 0.45920 1.00000
  O12 O 0.72688 0.39563 0.04080 1.00000
  O13 O 0.87441 0.27377 0.47872 1.00000
  O14 O 0.12559 0.77377 0.02128 1.00000
  O15 O 0.12559 0.72623 0.52128 1.00000
  O16 O 0.87441 0.22623 0.97872 1.00000
  O17 O 0.31572 0.50873 0.59392 1.00000
  O18 O 0.68428 0.00873 0.90608 1.00000
  O19 O 0.68428 0.49127 0.40608 1.00000
  O20 O 0.31572 0.99127 0.09392 1.00000
  O21 O 0.20896 0.32159 0.56681 1.00000
  O22 O 0.79104 0.82159 0.93319 1.00000
  O23 O 0.79104 0.67841 0.43319 1.00000
  O24 O 0.20896 0.17841 0.06681 1.00000
  O25 O 0.07466 0.44798 0.32606 1.00000
  O26 O 0.92534 0.94798 0.17394 1.00000
  O27 O 0.92534 0.55202 0.67394 1.00000
  O28 O 0.07466 0.05202 0.82606 1.00000
  O29 O 0.39136 0.38945 0.35724 1.00000
  O30 O 0.60864 0.88945 0.14276 1.00000
  O31 O 0.60864 0.61055 0.64276 1.00000
  O32 O 0.39136 0.11055 0.85724 1.00000
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