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LaNd5Ga6

Alexandria ALEX

Alex-ID: agm003677331 · Space group: Immm (#71)

Basic Information

Formula
LaNd5Ga6
Alex-ID
agm003677331
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.09
ų
Cell a
5.2415
Å
Cell b
9.0860
Å
Cell c
9.0898
Å
α angle
60.01
°
β angle
73.22
°
γ angle
54.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5Ga6
La
1.00 · 8.3%
Nd
5.00 · 41.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5524
eV/atom
Corrected total energy
-53.5936
eV
Raw total energy
-53.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
5.2821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LaNdGa2 NdGa

Computed at

2022-04-09 21:16:29.605515

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: agm003677331).

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 agm003677331
data_agm003677331
_cell_length_a     5.24148
_cell_length_b     9.08598
_cell_length_c     9.08985
_cell_angle_alpha  60.01408
_cell_angle_beta   73.22220
_cell_angle_gamma  54.72035
_cell_volume       306.08852
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.16228 0.67544 1.00000
  Nd2 Nd 0.00000 0.33077 0.33846 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.66923 0.66154 1.00000
  Nd5 Nd 0.50000 0.83772 0.32456 1.00000
  Ga1 Ga 0.74490 0.08655 0.33762 1.00000
  Ga2 Ga 0.25510 0.57584 0.33762 1.00000
  Ga3 Ga 0.23917 0.26066 0.00000 1.00000
  Ga4 Ga 0.76083 0.73934 1.00000 1.00000
  Ga5 Ga 0.74490 0.42416 0.66238 1.00000
  Ga6 Ga 0.25510 0.91345 0.66238 1.00000
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