LiMnP3(H5O7)2

Alexandria ALEX

Alex-ID: agm005263433 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMnP3(H5O7)2

Alex-ID

agm005263433

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

609.55

Å³

晶胞参数 a

7.3465

晶胞参数 b

9.9962

晶胞参数 c

10.0571

α 角

118.06

β 角

109.69

γ 角

86.39

组成

元素组成（原子分数）

组成信息

化学式

LiMnP3(H5O7)2

2.00 · 3.4%

6.00 · 10.3%

20.00 · 34.5%

28.00 · 48.3%

能量与稳定性

凸包上方能量

0.0344

eV/atom

形成能

-1.9711

eV/atom

校正后总能量

-372.5717

原始总能量

-349.5459

电子结构

间接带隙

4.0859

直接带隙

4.1346

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC3D10E14_3_spg2

分解产物

MnP2(H4O5)2 LiP(HO2)2

计算时间

2023-05-20 23:07:29.676807

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: agm005263433).

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 agm005263433
data_agm005263433
_cell_length_a     7.34650
_cell_length_b     9.99620
_cell_length_c     10.05708
_cell_angle_alpha  118.06136
_cell_angle_beta   109.69037
_cell_angle_gamma  86.39428
_cell_volume       609.55392
_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 0.86964 0.67819 0.31821 1.00000
  Li2 Li 0.13036 0.32181 0.68179 1.00000
  Mn1 Mn 0.55526 0.71216 0.80809 1.00000
  Mn2 Mn 0.44474 0.28784 0.19191 1.00000
  P1 P 0.00921 0.13542 0.84589 1.00000
  P2 P 0.99079 0.86458 0.15411 1.00000
  P3 P 0.16570 0.67572 0.90231 1.00000
  P4 P 0.83430 0.32428 0.09769 1.00000
  P5 P 0.09258 0.20257 0.30830 1.00000
  P6 P 0.90742 0.79743 0.69170 1.00000
  H1 H 0.48055 0.30363 0.86553 1.00000
  H2 H 0.51945 0.69637 0.13447 1.00000
  H3 H 0.41109 0.18538 0.68131 1.00000
  H4 H 0.58891 0.81462 0.31869 1.00000
  H5 H 0.18015 0.04311 0.62396 1.00000
  H6 H 0.81985 0.95689 0.37604 1.00000
  H7 H 0.78693 0.07633 0.53026 1.00000
  H8 H 0.21307 0.92367 0.46974 1.00000
  H9 H 0.29345 0.48636 0.49584 1.00000
  H10 H 0.70655 0.51364 0.50416 1.00000
  H11 H 0.81355 0.36205 0.44260 1.00000
  H12 H 0.18645 0.63795 0.55740 1.00000
  H13 H 0.19582 0.51288 0.21188 1.00000
  H14 H 0.80418 0.48712 0.78812 1.00000
  H15 H 0.59639 0.41691 0.77232 1.00000
  H16 H 0.40361 0.58309 0.22768 1.00000
  H17 H 0.63378 0.01865 0.11613 1.00000
  H18 H 0.36622 0.98135 0.88387 1.00000
  H19 H 0.59885 0.06433 0.27715 1.00000
  H20 H 0.40115 0.93567 0.72285 1.00000
  O1 O 0.87650 0.97605 0.77158 1.00000
  O2 O 0.12350 0.02395 0.22842 1.00000
  O3 O 0.12576 0.74629 0.07081 1.00000
  O4 O 0.87424 0.25371 0.92919 1.00000
  O5 O 0.99139 0.83940 0.29125 1.00000
  O6 O 0.00861 0.16060 0.70875 1.00000
  O7 O 0.79782 0.85949 0.03530 1.00000
  O8 O 0.20218 0.14051 0.96470 1.00000
  O9 O 0.95012 0.47830 0.20869 1.00000
  O10 O 0.04988 0.52170 0.79131 1.00000
  O11 O 0.38367 0.68990 0.94680 1.00000
  O12 O 0.61633 0.31010 0.05320 1.00000
  O13 O 0.72558 0.70993 0.66125 1.00000
  O14 O 0.27442 0.29007 0.33875 1.00000
  O15 O 0.97673 0.75251 0.55350 1.00000
  O16 O 0.02327 0.24749 0.44650 1.00000
  O17 O 0.08566 0.79788 0.84070 1.00000
  O18 O 0.91434 0.20212 0.15930 1.00000
  O19 O 0.42167 0.29582 0.75690 1.00000
  O20 O 0.57833 0.70418 0.24310 1.00000
  O21 O 0.71348 0.00411 0.41641 1.00000
  O22 O 0.28652 0.99589 0.58359 1.00000
  O23 O 0.30528 0.59049 0.58516 1.00000
  O24 O 0.69472 0.40951 0.41484 1.00000
  O25 O 0.32304 0.49062 0.19869 1.00000
  O26 O 0.67696 0.50938 0.80131 1.00000
  O27 O 0.55142 0.07657 0.17860 1.00000
  O28 O 0.44858 0.92343 0.82140 1.00000

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