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Nd2Sm2InGa4

Alexandria ALEX

Alex-ID: agm004568342 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sm2InGa4
Alex-ID
agm004568342
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.67
ų
Cell a
6.9022
Å
Cell b
6.9022
Å
Cell c
6.9022
Å
α angle
95.10
°
β angle
117.10
°
γ angle
117.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2InGa4
Nd
2.00 · 22.2%
Sm
2.00 · 22.2%
In
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4059
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-35.7280
eV
Raw total energy
-35.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4668
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Nd2InGa2 NdSmGa2 Sm2InGa2

Computed at

2022-06-19 13:41:29.694778

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: agm004568342).

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 agm004568342
data_agm004568342
_cell_length_a     6.90219
_cell_length_b     6.90219
_cell_length_c     6.90219
_cell_angle_alpha  95.09990
_cell_angle_beta   117.10057
_cell_angle_gamma  117.10057
_cell_volume       241.66600
_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 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Sm1 Sm 1.00000 0.68481 0.68481 1.00000
  Sm2 Sm 0.00000 0.31519 0.31519 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.74146 0.25854 1.00000
  Ga2 Ga 0.48293 0.74146 0.74146 1.00000
  Ga3 Ga 0.00000 0.25854 0.74146 1.00000
  Ga4 Ga 0.51707 0.25854 0.25854 1.00000
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