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Nd3InGa

Alexandria ALEX

Alex-ID: agm005809454 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3InGa
Alex-ID
agm005809454
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
290.57
ų
Cell a
5.9855
Å
Cell b
5.9855
Å
Cell c
9.1811
Å
α angle
103.51
°
β angle
103.51
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InGa
Nd
6.00 · 60.0%
In
2.00 · 20.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.3906
eV/atom
Corrected total energy
-44.1380
eV
Raw total energy
-44.1380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
10.1956
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Nd2In NdGa

Computed at

2023-07-03 23:12:44.692005

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: agm005809454).

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 agm005809454
data_agm005809454
_cell_length_a     5.98548
_cell_length_b     5.98548
_cell_length_c     9.18114
_cell_angle_alpha  103.50688
_cell_angle_beta   103.50688
_cell_angle_gamma  106.39751
_cell_volume       290.57218
_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 0.19107 0.69107 0.88180 1.00000
  Nd2 Nd 0.80893 0.30893 0.11820 1.00000
  Nd3 Nd 0.20573 0.09312 0.29895 1.00000
  Nd4 Nd 0.40688 0.29427 0.70105 1.00000
  Nd5 Nd 0.79427 0.90688 0.70105 1.00000
  Nd6 Nd 0.59312 0.70573 0.29895 1.00000
  In1 In 0.80311 0.30311 0.49977 1.00000
  In2 In 0.19689 0.69689 0.50023 1.00000
  Ga1 Ga 0.75006 0.74994 0.00000 1.00000
  Ga2 Ga 0.24994 0.25006 1.00000 1.00000
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