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La2Nd4Ga3O2

Alexandria ALEX

Alex-ID: agm004489461 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd4Ga3O2
Alex-ID
agm004489461
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.75
ų
Cell a
4.8885
Å
Cell b
4.8885
Å
Cell c
12.4470
Å
α angle
101.32
°
β angle
101.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd4Ga3O2
La
2.00 · 18.2%
Nd
4.00 · 36.4%
Ga
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.4353
eV/atom
Corrected total energy
-63.7368
eV
Raw total energy
-62.3322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Nd5Ga3 La5Ga3 NdGa La2O3

Computed at

2022-06-18 05:00:45.795052

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: agm004489461).

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 agm004489461
data_agm004489461
_cell_length_a     4.88851
_cell_length_b     4.88851
_cell_length_c     12.44701
_cell_angle_alpha  101.32493
_cell_angle_beta   101.32493
_cell_angle_gamma  90.00000
_cell_volume       285.75235
_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 0.29831 0.29831 0.59663 1.00000
  La2 La 0.70169 0.70169 0.40337 1.00000
  Nd1 Nd 0.41789 0.91789 0.83577 1.00000
  Nd2 Nd 0.91789 0.41789 0.83577 1.00000
  Nd3 Nd 0.08211 0.58211 0.16423 1.00000
  Nd4 Nd 0.58211 0.08211 0.16423 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.16707 0.16707 0.33415 1.00000
  Ga3 Ga 0.83293 0.83293 0.66585 1.00000
  O1 O 0.39695 0.39695 0.79390 1.00000
  O2 O 0.60305 0.60305 0.20610 1.00000
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