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NdY2Ga3

Alexandria ALEX

Alex-ID: agm015474398 · Space group: Cmmm (#65)

Basic Information

Formula
NdY2Ga3
Alex-ID
agm015474398
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.17
ų
Cell a
8.0321
Å
Cell b
8.0321
Å
Cell c
7.3377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2Ga3
Nd
2.00 · 16.7%
Y
4.00 · 33.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.5811
eV/atom
Corrected total energy
-60.5456
eV
Raw total energy
-60.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.3310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

YGa NdGa

Computed at

2025-04-14 01:13:38

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: agm015474398).

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 agm015474398
data_agm015474398
_cell_length_a     8.03207
_cell_length_b     8.03207
_cell_length_c     7.33769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10859
_cell_volume       284.17295
_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 0.83433 0.16567 0.00000 1.00000
  Nd2 Nd 0.16567 0.83433 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.83104 0.16896 0.50000 1.00000
  Y4 Y 0.16896 0.83104 0.50000 1.00000
  Ga1 Ga 0.33594 0.66406 0.74221 1.00000
  Ga2 Ga 0.00000 0.00000 0.25923 1.00000
  Ga3 Ga 0.66406 0.33594 0.25779 1.00000
  Ga4 Ga 0.33594 0.66406 0.25779 1.00000
  Ga5 Ga 0.66406 0.33594 0.74221 1.00000
  Ga6 Ga 0.00000 0.00000 0.74077 1.00000
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