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NdGa

Alexandria ALEX

Alex-ID: agm010200927 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdGa
Alex-ID
agm010200927
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
211.28
ų
Cell a
11.5996
Å
Cell b
11.5996
Å
Cell c
11.5996
Å
α angle
158.40
°
β angle
158.40
°
γ angle
30.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa
Nd
4.00 · 50.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.5806
eV/atom
Corrected total energy
-35.8516
eV
Raw total energy
-35.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
7.9805
Total magnetisation
0.8048
μB

Additional Information

Prototype ID

AB_9805_spg141

Decomposition

NdGa

Computed at

2025-01-25 18:43:18

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: agm010200927).

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 agm010200927
data_agm010200927
_cell_length_a     11.59958
_cell_length_b     11.59958
_cell_length_c     11.59958
_cell_angle_alpha  158.40468
_cell_angle_beta   158.40468
_cell_angle_gamma  30.72683
_cell_volume       211.27580
_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
  Nd1 Nd 0.94581 0.44581 0.50000 1.00000
  Nd2 Nd 0.19581 0.19581 0.00000 1.00000
  Nd3 Nd 0.80419 0.80419 0.00000 1.00000
  Nd4 Nd 0.55419 0.05419 0.50000 1.00000
  Ga1 Ga 0.08950 0.58950 0.50000 1.00000
  Ga2 Ga 0.33950 0.33950 0.00000 1.00000
  Ga3 Ga 0.66050 0.66050 0.00000 1.00000
  Ga4 Ga 0.41050 0.91050 0.50000 1.00000
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