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LiMnP4RhO14

Alexandria ALEX

Alex-ID: agm011022136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMnP4RhO14
Alex-ID
agm011022136
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.44
ų
Cell a
4.8825
Å
Cell b
6.9093
Å
Cell c
8.1602
Å
α angle
90.59
°
β angle
92.23
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnP4RhO14
Li
1.00 · 4.8%
Mn
1.00 · 4.8%
P
4.00 · 19.0%
Rh
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-2.3548
eV/atom
Corrected total energy
-158.9406
eV
Raw total energy
-147.4277
eV

Electronic Structure

Indirect band gap
0.0028
eV
Direct band gap
0.0888
eV
DOS at Fermi level
5.4116
Total magnetisation
5.0682
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

LiMn(PO3)4 RhO2

Computed at

2024-12-22 05:53:58

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: agm011022136).

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 agm011022136
data_agm011022136
_cell_length_a     4.88250
_cell_length_b     6.90934
_cell_length_c     8.16021
_cell_angle_alpha  90.59270
_cell_angle_beta   92.22723
_cell_angle_gamma  106.67403
_cell_volume       263.44314
_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 0.18199 0.70547 0.61823 1.00000
  Mn1 Mn 0.77260 0.26519 0.49515 1.00000
  P1 P 0.60279 0.48489 0.81582 1.00000
  P2 P 0.79262 0.90606 0.22166 1.00000
  P3 P 0.21724 0.09011 0.72410 1.00000
  P4 P 0.39475 0.51696 0.31798 1.00000
  Rh1 Rh 0.21326 0.72382 0.00162 1.00000
  O1 O 0.96764 0.17175 0.67422 1.00000
  O2 O 0.87491 0.10124 0.32102 1.00000
  O3 O 0.81611 0.53751 0.96287 1.00000
  O4 O 0.73853 0.49489 0.64872 1.00000
  O5 O 0.55596 0.35804 0.32937 1.00000
  O6 O 0.38520 0.04403 0.58327 1.00000
  O7 O 0.42597 0.25575 0.84957 1.00000
  O8 O 0.62108 0.73889 0.34584 1.00000
  O9 O 0.60702 0.90508 0.06351 1.00000
  O10 O 0.38536 0.61179 0.81024 1.00000
  O11 O 0.27245 0.50362 0.13879 1.00000
  O12 O 0.17492 0.50805 0.44593 1.00000
  O13 O 0.10231 0.89878 0.82555 1.00000
  O14 O 0.07330 0.85525 0.18459 1.00000
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