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Nd2Sc2Ga2O

Alexandria ALEX

Alex-ID: agm024464255 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sc2Ga2O
Alex-ID
agm024464255
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.87
ų
Cell a
8.5079
Å
Cell b
8.5079
Å
Cell c
8.5079
Å
α angle
150.18
°
β angle
150.18
°
γ angle
42.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc2Ga2O
Nd
2.00 · 28.6%
Sc
2.00 · 28.6%
Ga
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4007
eV/atom
Corrected total energy
-43.0293
eV
Raw total energy
-42.3270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
2.9687
Total magnetisation
0.2931
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Nd2Sc2Ga2O

Computed at

2024-11-02 18:28:55.068103

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: agm024464255).

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 agm024464255
data_agm024464255
_cell_length_a     8.50794
_cell_length_b     8.50794
_cell_length_c     8.50794
_cell_angle_alpha  150.18383
_cell_angle_beta   150.18383
_cell_angle_gamma  42.67162
_cell_volume       151.87112
_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 0.16966 0.16966 0.00000 1.00000
  Nd2 Nd 0.83034 0.83034 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.37451 0.37451 0.00000 1.00000
  Ga2 Ga 0.62549 0.62549 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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