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Li4Mg3Ni(PO4)4

Alexandria ALEX

Alex-ID: agm010933642 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li4Mg3Ni(PO4)4
Alex-ID
agm010933642
Elements
5
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
288.53
ų
Cell a
4.7352
Å
Cell b
5.9577
Å
Cell c
10.2273
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mg3Ni(PO4)4
Li
4.00 · 14.3%
Mg
3.00 · 10.7%
Ni
1.00 · 3.6%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.7841
eV/atom
Corrected total energy
-197.1475
eV
Raw total energy
-183.7469
eV

Electronic Structure

Indirect band gap
4.2039
eV
Direct band gap
4.2948
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9753
μB

Additional Information

Prototype ID

AB3C4D4E16_0_spg6

Decomposition

Li4MgNi3(PO4)4 LiMgPO4

Computed at

2024-12-22 03:13:54

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: agm010933642).

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 agm010933642
data_agm010933642
_cell_length_a     4.73525
_cell_length_b     5.95774
_cell_length_c     10.22730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09331
_cell_angle_gamma  90.00000
_cell_volume       288.52594
_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 0.99859 0.25008 0.99927 1.00000
  Li2 Li 0.99859 0.74992 0.99927 1.00000
  Li3 Li 0.50137 0.74823 0.50150 1.00000
  Li4 Li 0.50137 0.25177 0.50150 1.00000
  Mg1 Mg 0.01745 0.00000 0.27826 1.00000
  Mg2 Mg 0.48349 0.00000 0.77685 1.00000
  Mg3 Mg 0.51652 0.50000 0.22256 1.00000
  Ni1 Ni 0.98453 0.50000 0.72300 1.00000
  P1 P 0.08187 0.50000 0.40601 1.00000
  P2 P 0.41823 0.50000 0.90396 1.00000
  P3 P 0.58117 0.00000 0.09490 1.00000
  P4 P 0.91868 0.00000 0.59441 1.00000
  O1 O 0.20123 0.50000 0.54794 1.00000
  O2 O 0.21947 0.29421 0.33443 1.00000
  O3 O 0.21947 0.70579 0.33443 1.00000
  O4 O 0.24240 0.00000 0.60115 1.00000
  O5 O 0.25682 0.00000 0.10121 1.00000
  O6 O 0.28058 0.29321 0.83285 1.00000
  O7 O 0.28058 0.70679 0.83285 1.00000
  O8 O 0.30222 0.50000 0.04581 1.00000
  O9 O 0.69703 0.00000 0.95290 1.00000
  O10 O 0.71887 0.79382 0.16611 1.00000
  O11 O 0.71887 0.20618 0.16611 1.00000
  O12 O 0.74335 0.50000 0.89919 1.00000
  O13 O 0.75779 0.50000 0.39942 1.00000
  O14 O 0.77862 0.79412 0.66573 1.00000
  O15 O 0.77862 0.20588 0.66573 1.00000
  O16 O 0.80121 0.00000 0.45267 1.00000
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