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HEAS Data Platform · Materials Science Database

Li4Mg3Ni(PO4)4

Alexandria ALEX

Alex-ID: agm010933331 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li4Mg3Ni(PO4)4
Alex-ID
agm010933331
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
577.00
ų
Cell a
7.6095
Å
Cell b
7.6114
Å
Cell c
10.2261
Å
α angle
90.04
°
β angle
90.06
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg3Ni(PO4)4
Li
8.00 · 14.3%
Mg
6.00 · 10.7%
Ni
2.00 · 3.6%
P
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.7841
eV/atom
Corrected total energy
-394.2995
eV
Raw total energy
-367.4982
eV

Electronic Structure

Indirect band gap
4.3309
eV
Direct band gap
4.3450
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9741
μB

Additional Information

Prototype ID

AB3C4D4E16_7_spg2

Decomposition

Li4MgNi3(PO4)4 LiMgPO4

Computed at

2025-01-04 12:23:58

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: agm010933331).

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 agm010933331
data_agm010933331
_cell_length_a     7.60948
_cell_length_b     7.61138
_cell_length_c     10.22609
_cell_angle_alpha  90.03596
_cell_angle_beta   90.05824
_cell_angle_gamma  103.04523
_cell_volume       576.99554
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.75211 0.74930 0.50010 1.00000
  Li5 Li 0.75138 0.25100 0.00080 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Li7 Li 0.24862 0.74900 0.99920 1.00000
  Li8 Li 0.24789 0.25070 0.49990 1.00000
  Mg1 Mg 0.88401 0.63311 0.22278 1.00000
  Mg2 Mg 0.61752 0.86666 0.77702 1.00000
  Mg3 Mg 0.38363 0.63386 0.27837 1.00000
  Mg4 Mg 0.61637 0.36614 0.72163 1.00000
  Mg5 Mg 0.38248 0.13334 0.22298 1.00000
  Mg6 Mg 0.11599 0.36689 0.77722 1.00000
  Ni1 Ni 0.88304 0.13293 0.27670 1.00000
  Ni2 Ni 0.11696 0.86707 0.72330 1.00000
  P1 P 0.66622 0.91641 0.09556 1.00000
  P2 P 0.83451 0.58484 0.90465 1.00000
  P3 P 0.66658 0.41478 0.40515 1.00000
  P4 P 0.16493 0.91669 0.40647 1.00000
  P5 P 0.83507 0.08331 0.59353 1.00000
  P6 P 0.33342 0.58522 0.59485 1.00000
  P7 P 0.16549 0.41516 0.09535 1.00000
  P8 P 0.33378 0.08359 0.90444 1.00000
  O1 O 0.86793 0.91000 0.66448 1.00000
  O2 O 0.99721 0.74745 0.90011 1.00000
  O3 O 0.83863 0.88178 0.16662 1.00000
  O4 O 0.72386 0.97428 0.95358 1.00000
  O5 O 0.77629 0.52666 0.04661 1.00000
  O6 O 0.66272 0.61909 0.83345 1.00000
  O7 O 0.86860 0.41304 0.83339 1.00000
  O8 O 0.36859 0.91129 0.83343 1.00000
  O9 O 0.50415 0.75434 0.10222 1.00000
  O10 O 0.49549 0.74709 0.60126 1.00000
  O11 O 0.99690 0.24532 0.60042 1.00000
  O12 O 0.63239 0.58618 0.33320 1.00000
  O13 O 0.84015 0.38218 0.33467 1.00000
  O14 O 0.33610 0.88244 0.33410 1.00000
  O15 O 0.22577 0.97596 0.54820 1.00000
  O16 O 0.72408 0.47394 0.54711 1.00000
  O17 O 0.27592 0.52606 0.45289 1.00000
  O18 O 0.77423 0.02404 0.45180 1.00000
  O19 O 0.66390 0.11756 0.66590 1.00000
  O20 O 0.15985 0.61782 0.66533 1.00000
  O21 O 0.36761 0.41382 0.66680 1.00000
  O22 O 0.50451 0.25291 0.39874 1.00000
  O23 O 0.00310 0.75468 0.39958 1.00000
  O24 O 0.49585 0.24566 0.89778 1.00000
  O25 O 0.63141 0.08871 0.16657 1.00000
  O26 O 0.13140 0.58696 0.16661 1.00000
  O27 O 0.33728 0.38091 0.16655 1.00000
  O28 O 0.22371 0.47334 0.95339 1.00000
  O29 O 0.27614 0.02572 0.04642 1.00000
  O30 O 0.16137 0.11822 0.83338 1.00000
  O31 O 0.00279 0.25255 0.09989 1.00000
  O32 O 0.13207 0.09000 0.33552 1.00000
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