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La4NdGa5

Alexandria ALEX

Alex-ID: agm006117219 · Space group: P4/mmm (#123)

Basic Information

Formula
La4NdGa5
Alex-ID
agm006117219
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.21
ų
Cell a
3.7521
Å
Cell b
3.7521
Å
Cell c
18.8386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdGa5
La
4.00 · 40.0%
Nd
1.00 · 10.0%
Ga
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.5651
eV/atom
Corrected total energy
-45.2802
eV
Raw total energy
-45.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

LaNdGa2 LaGa

Computed at

2023-10-11 01:50:04

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: agm006117219).

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 agm006117219
data_agm006117219
_cell_length_a     3.75209
_cell_length_b     3.75209
_cell_length_c     18.83863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.21298
_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 0.00000 0.00000 0.19774 1.00000
  La2 La 0.00000 0.00000 0.39927 1.00000
  La3 La 1.00000 0.00000 0.60073 1.00000
  La4 La 1.00000 0.00000 0.80226 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.09507 1.00000
  Ga2 Ga 0.50000 0.50000 0.29855 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.70145 1.00000
  Ga5 Ga 0.50000 0.50000 0.90493 1.00000
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