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LiMgP2HO7

Alexandria ALEX

Alex-ID: agm006333531 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMgP2HO7
Alex-ID
agm006333531
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.51
ų
Cell a
6.4116
Å
Cell b
6.6752
Å
Cell c
7.8079
Å
α angle
106.98
°
β angle
88.01
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgP2HO7
Li
2.00 · 8.3%
Mg
2.00 · 8.3%
P
4.00 · 16.7%
H
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-2.6493
eV/atom
Corrected total energy
-168.1328
eV
Raw total energy
-158.3008
eV

Electronic Structure

Indirect band gap
4.9994
eV
Direct band gap
5.2784
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2E7_7_spg2

Decomposition

LiMgP2HO7

Computed at

2024-04-22 11:10:35.353777

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006333531).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006333531
data_agm006333531
_cell_length_a     6.41164
_cell_length_b     6.67517
_cell_length_c     7.80790
_cell_angle_alpha  106.97889
_cell_angle_beta   88.00950
_cell_angle_gamma  110.97536
_cell_volume       297.51135
_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 0.38237 0.74668 0.06657 1.00000
  Li2 Li 0.61763 0.25332 0.93343 1.00000
  Mg1 Mg 0.21303 0.29027 0.24520 1.00000
  Mg2 Mg 0.78697 0.70973 0.75480 1.00000
  P1 P 0.26303 0.59937 0.66617 1.00000
  P2 P 0.73697 0.40063 0.33383 1.00000
  P3 P 0.87406 0.75285 0.14870 1.00000
  P4 P 0.12594 0.24715 0.85130 1.00000
  H1 H 0.23614 0.96168 0.74935 1.00000
  H2 H 0.76386 0.03832 0.25065 1.00000
  O1 O 0.11742 0.74656 0.71232 1.00000
  O2 O 0.88258 0.25344 0.28768 1.00000
  O3 O 0.10214 0.93866 0.16362 1.00000
  O4 O 0.89786 0.06134 0.83638 1.00000
  O5 O 0.46858 0.70844 0.80276 1.00000
  O6 O 0.53142 0.29156 0.19724 1.00000
  O7 O 0.30681 0.54030 0.47132 1.00000
  O8 O 0.69319 0.45970 0.52868 1.00000
  O9 O 0.68350 0.85204 0.20363 1.00000
  O10 O 0.31650 0.14796 0.79637 1.00000
  O11 O 0.10635 0.36509 0.70455 1.00000
  O12 O 0.89365 0.63491 0.29545 1.00000
  O13 O 0.20075 0.42201 0.03619 1.00000
  O14 O 0.79925 0.57799 0.96381 1.00000
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