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La4MgGa2(FeO6)2

Alexandria ALEX

Alex-ID: agm005264048 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La4MgGa2(FeO6)2
Alex-ID
agm005264048
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.61
ų
Cell a
5.5868
Å
Cell b
6.3816
Å
Cell c
8.2807
Å
α angle
92.72
°
β angle
92.37
°
γ angle
90.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4MgGa2(FeO6)2
La
4.00 · 19.0%
Mg
1.00 · 4.8%
Ga
2.00 · 9.5%
Fe
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
-2.7937
eV/atom
Corrected total energy
-162.4536
eV
Raw total energy
-148.5601
eV

Electronic Structure

Indirect band gap
2.4278
eV
Direct band gap
2.5476
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D4E12_59_spg1

Decomposition

MgFe2O3 La4Ga2O9

Computed at

2023-05-08 22:17:01.532252

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: agm005264048).

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 agm005264048
data_agm005264048
_cell_length_a     5.58676
_cell_length_b     6.38157
_cell_length_c     8.28072
_cell_angle_alpha  92.71845
_cell_angle_beta   92.37402
_cell_angle_gamma  90.66865
_cell_volume       294.61342
_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
  La1 La 0.57340 0.61153 0.23658 1.00000
  La2 La 0.98985 0.14772 0.20684 1.00000
  La3 La 0.47425 0.39615 0.78455 1.00000
  La4 La 0.01235 0.89850 0.74196 1.00000
  Mg1 Mg 0.10925 0.74046 0.37380 1.00000
  Ga1 Ga 0.49468 0.94933 0.94791 1.00000
  Ga2 Ga 0.99634 0.40453 0.57002 1.00000
  Fe1 Fe 0.52242 0.03843 0.49095 1.00000
  Fe2 Fe 0.00790 0.53463 0.99392 1.00000
  O1 O 0.14368 0.50568 0.21645 1.00000
  O2 O 0.33296 0.94001 0.28868 1.00000
  O3 O 0.87247 0.52010 0.76401 1.00000
  O4 O 0.61932 0.02360 0.73967 1.00000
  O5 O 0.74033 0.34227 0.42612 1.00000
  O6 O 0.77849 0.86491 0.04709 1.00000
  O7 O 0.31187 0.69194 0.93232 1.00000
  O8 O 0.19887 0.17339 0.58757 1.00000
  O9 O 0.23163 0.62325 0.57084 1.00000
  O10 O 0.24136 0.13892 0.94921 1.00000
  O11 O 0.72066 0.36623 0.04481 1.00000
  O12 O 0.80649 0.86223 0.42001 1.00000
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