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HEAS Data Platform · Materials Science Database

La3Er2(GaO4)3

Alexandria ALEX

Alex-ID: agm019697262 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La3Er2(GaO4)3
Alex-ID
agm019697262
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,143.53
ų
Cell a
11.4101
Å
Cell b
11.4101
Å
Cell c
11.4101
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er2(GaO4)3
La
12.00 · 15.0%
Er
8.00 · 10.0%
Ga
12.00 · 15.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3912
eV/atom
Corrected total energy
-641.2742
eV
Raw total energy
-607.5643
eV

Electronic Structure

Indirect band gap
3.2126
eV
Direct band gap
3.2126
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

La3Er2(GaO4)3

Computed at

2024-11-02 06:42:19.080907

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: agm019697262).

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 agm019697262
data_agm019697262
_cell_length_a     11.41010
_cell_length_b     11.41010
_cell_length_c     11.41010
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1143.52629
_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 0.75000 0.12500 0.37500 1.00000
  La2 La 0.25000 0.87500 0.62500 1.00000
  La3 La 0.25000 0.37500 0.12500 1.00000
  La4 La 0.12500 0.37500 0.75000 1.00000
  La5 La 0.37500 0.12500 0.25000 1.00000
  La6 La 0.75000 0.62500 0.87500 1.00000
  La7 La 0.87500 0.62500 0.25000 1.00000
  La8 La 0.62500 0.87500 0.75000 1.00000
  La9 La 0.12500 0.25000 0.37500 1.00000
  La10 La 0.87500 0.75000 0.62500 1.00000
  La11 La 0.37500 0.75000 0.12500 1.00000
  La12 La 0.62500 0.25000 0.87500 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.50000 0.00000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Er7 Er 0.50000 0.50000 0.00000 1.00000
  Er8 Er 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.75000 0.37500 0.62500 1.00000
  Ga2 Ga 0.25000 0.62500 0.37500 1.00000
  Ga3 Ga 0.25000 0.12500 0.87500 1.00000
  Ga4 Ga 0.37500 0.62500 0.75000 1.00000
  Ga5 Ga 0.62500 0.37500 0.25000 1.00000
  Ga6 Ga 0.75000 0.87500 0.12500 1.00000
  Ga7 Ga 0.12500 0.87500 0.25000 1.00000
  Ga8 Ga 0.87500 0.12500 0.75000 1.00000
  Ga9 Ga 0.87500 0.25000 0.12500 1.00000
  Ga10 Ga 0.12500 0.75000 0.87500 1.00000
  Ga11 Ga 0.62500 0.75000 0.37500 1.00000
  Ga12 Ga 0.37500 0.25000 0.62500 1.00000
  O1 O 0.91239 0.28632 0.31157 1.00000
  O2 O 0.08761 0.71368 0.68843 1.00000
  O3 O 0.02525 0.21368 0.12607 1.00000
  O4 O 0.47475 0.60081 0.18843 1.00000
  O5 O 0.89919 0.37393 0.58761 1.00000
  O6 O 0.37393 0.28632 0.47475 1.00000
  O7 O 0.97475 0.78632 0.87393 1.00000
  O8 O 0.52525 0.39919 0.81157 1.00000
  O9 O 0.10081 0.62607 0.41239 1.00000
  O10 O 0.62607 0.71368 0.52525 1.00000
  O11 O 0.58761 0.89919 0.37393 1.00000
  O12 O 0.60081 0.18843 0.47475 1.00000
  O13 O 0.18843 0.21368 0.58761 1.00000
  O14 O 0.41239 0.10081 0.62607 1.00000
  O15 O 0.39919 0.81157 0.52525 1.00000
  O16 O 0.81157 0.78632 0.41239 1.00000
  O17 O 0.21368 0.12607 0.02525 1.00000
  O18 O 0.12607 0.60081 0.91239 1.00000
  O19 O 0.78632 0.87393 0.97475 1.00000
  O20 O 0.87393 0.39919 0.08761 1.00000
  O21 O 0.28632 0.31157 0.91239 1.00000
  O22 O 0.31157 0.89919 0.02525 1.00000
  O23 O 0.71368 0.68843 0.08761 1.00000
  O24 O 0.68843 0.10081 0.97475 1.00000
  O25 O 0.18843 0.47475 0.60081 1.00000
  O26 O 0.47475 0.37393 0.28632 1.00000
  O27 O 0.81157 0.52525 0.39919 1.00000
  O28 O 0.52525 0.62607 0.71368 1.00000
  O29 O 0.31157 0.91239 0.28632 1.00000
  O30 O 0.91239 0.12607 0.60081 1.00000
  O31 O 0.68843 0.08761 0.71368 1.00000
  O32 O 0.08761 0.87393 0.39919 1.00000
  O33 O 0.12607 0.02525 0.21368 1.00000
  O34 O 0.02525 0.31157 0.89919 1.00000
  O35 O 0.87393 0.97475 0.78632 1.00000
  O36 O 0.97475 0.68843 0.10081 1.00000
  O37 O 0.37393 0.58761 0.89919 1.00000
  O38 O 0.58761 0.18843 0.21368 1.00000
  O39 O 0.62607 0.41239 0.10081 1.00000
  O40 O 0.41239 0.81157 0.78632 1.00000
  O41 O 0.60081 0.91239 0.12607 1.00000
  O42 O 0.39919 0.08761 0.87393 1.00000
  O43 O 0.89919 0.02525 0.31157 1.00000
  O44 O 0.10081 0.97475 0.68843 1.00000
  O45 O 0.21368 0.58761 0.18843 1.00000
  O46 O 0.78632 0.41239 0.81157 1.00000
  O47 O 0.28632 0.47475 0.37393 1.00000
  O48 O 0.71368 0.52525 0.62607 1.00000
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