LiMgGa3(SeO4)6

Alexandria ALEX

Alex-ID: agm010686574 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiMgGa3(SeO4)6

Alex-ID

agm010686574

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

997.72

Å³

Cell a

8.6072

Cell b

9.2376

Cell c

12.6086

α angle

84.41

β angle

89.84

γ angle

89.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiMgGa3(SeO4)6

2.00 · 2.9%

6.00 · 8.6%

12.00 · 17.1%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.0060

eV/atom

Formation energy

-1.5179

eV/atom

Corrected total energy

-411.3257

Raw total energy

-377.6158

Electronic Structure

Indirect band gap

2.5723

Direct band gap

2.5730

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

ABC3D6E24_3_spg1

Decomposition

Li2Mg(SeO4)2 MgSeO4 Ga2(SeO4)3

Computed at

2025-01-19 18:31:21

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: agm010686574).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010686574
data_agm010686574
_cell_length_a     8.60725
_cell_length_b     9.23756
_cell_length_c     12.60860
_cell_angle_alpha  84.41242
_cell_angle_beta   89.84455
_cell_angle_gamma  89.59289
_cell_volume       997.71923
_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 0.78168 0.60091 0.02843 1.00000
  Li2 Li 0.32649 0.72933 0.90682 1.00000
  Mg1 Mg 0.49875 0.79071 0.14591 1.00000
  Mg2 Mg 0.99891 0.70090 0.84365 1.00000
  Ga1 Ga 0.50032 0.80260 0.64631 1.00000
  Ga2 Ga 0.49978 0.21697 0.85458 1.00000
  Ga3 Ga 0.99585 0.29031 0.64058 1.00000
  Ga4 Ga 0.00282 0.29853 0.15350 1.00000
  Ga5 Ga 0.00062 0.71243 0.36109 1.00000
  Ga6 Ga 0.49831 0.19197 0.34843 1.00000
  Se1 Se 0.85445 0.63912 0.60369 1.00000
  Se2 Se 0.79125 0.99845 0.25216 1.00000
  Se3 Se 0.64833 0.13842 0.60441 1.00000
  Se4 Se 0.35717 0.15108 0.10359 1.00000
  Se5 Se 0.85302 0.35123 0.89788 1.00000
  Se6 Se 0.29387 0.50355 0.74848 1.00000
  Se7 Se 0.71160 0.49374 0.25209 1.00000
  Se8 Se 0.13685 0.64074 0.10897 1.00000
  Se9 Se 0.64389 0.86020 0.88733 1.00000
  Se10 Se 0.35015 0.85706 0.39682 1.00000
  Se11 Se 0.21776 0.00789 0.74632 1.00000
  Se12 Se 0.14585 0.35627 0.39563 1.00000
  O1 O 0.80508 0.60487 0.32571 1.00000
  O2 O 0.67271 0.65549 0.64987 1.00000
  O3 O 0.98907 0.68794 0.68580 1.00000
  O4 O 0.87284 0.74165 0.48743 1.00000
  O5 O 0.94488 0.92120 0.31666 1.00000
  O6 O 0.66009 0.95713 0.63611 1.00000
  O7 O 0.66997 0.04773 0.34824 1.00000
  O8 O 0.60596 0.03118 0.90832 1.00000
  O9 O 0.84705 0.14186 0.16935 1.00000
  O10 O 0.30347 0.12581 0.81988 1.00000
  O11 O 0.52044 0.18793 0.50751 1.00000
  O12 O 0.82796 0.18793 0.56762 1.00000
  O13 O 0.17332 0.15842 0.14824 1.00000
  O14 O 0.59086 0.22503 0.70779 1.00000
  O15 O 0.48373 0.21478 0.18983 1.00000
  O16 O 0.91082 0.27830 0.78912 1.00000
  O17 O 0.38002 0.25511 0.98841 1.00000
  O18 O 0.67489 0.29488 0.93458 1.00000
  O19 O 0.98207 0.29739 0.99323 1.00000
  O20 O 0.65820 0.35220 0.33592 1.00000
  O21 O 0.45155 0.42279 0.80567 1.00000
  O22 O 0.87444 0.46217 0.58429 1.00000
  O23 O 0.83062 0.44691 0.15059 1.00000
  O24 O 0.15787 0.46028 0.13843 1.00000
  O25 O 0.83923 0.53302 0.88279 1.00000
  O26 O 0.19808 0.57018 0.84953 1.00000
  O27 O 0.12049 0.53307 0.40998 1.00000
  O28 O 0.56848 0.57557 0.18279 1.00000
  O29 O 0.34963 0.63850 0.65824 1.00000
  O30 O 0.00403 0.68423 0.01459 1.00000
  O31 O 0.30875 0.70080 0.06312 1.00000
  O32 O 0.61904 0.75330 0.00100 1.00000
  O33 O 0.08644 0.72761 0.21379 1.00000
  O34 O 0.50446 0.79437 0.80854 1.00000
  O35 O 0.40759 0.77387 0.29423 1.00000
  O36 O 0.82114 0.84825 0.84136 1.00000
  O37 O 0.17261 0.80511 0.43819 1.00000
  O38 O 0.48322 0.81171 0.49178 1.00000
  O39 O 0.70679 0.88515 0.17765 1.00000
  O40 O 0.16610 0.86715 0.83202 1.00000
  O41 O 0.38905 0.97841 0.08918 1.00000
  O42 O 0.33175 0.95536 0.64845 1.00000
  O43 O 0.33744 0.03934 0.36721 1.00000
  O44 O 0.05929 0.08405 0.68923 1.00000
  O45 O 0.12266 0.25793 0.51282 1.00000
  O46 O 0.01528 0.29342 0.31256 1.00000
  O47 O 0.33015 0.34298 0.35444 1.00000
  O48 O 0.19216 0.38976 0.68275 1.00000

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