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NdErGa

Alexandria ALEX

Alex-ID: agm005656367 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
NdErGa
Alex-ID
agm005656367
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
245.71
ų
Cell a
4.4658
Å
Cell b
7.9707
Å
Cell c
7.9707
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErGa
Nd
3.00 · 33.3%
Er
3.00 · 33.3%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4032
eV/atom
Corrected total energy
-40.7223
eV
Raw total energy
-40.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.4684
Total magnetisation
1.2384
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Nd2Er3Ga4 Er3Ga2 Nd

Computed at

2023-06-17 09:30:14.756389

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: agm005656367).

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 agm005656367
data_agm005656367
_cell_length_a     4.46579
_cell_length_b     7.97073
_cell_length_c     7.97074
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.71213
_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 0.39855 0.39854 1.00000
  Nd2 Nd 0.50000 0.00000 0.60146 1.00000
  Nd3 Nd 0.50000 0.60144 1.00000 1.00000
  Er1 Er 0.00000 0.73448 0.73449 1.00000
  Er2 Er 0.00000 0.99999 0.26551 1.00000
  Er3 Er 0.00000 0.26551 1.00000 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.00000 0.66667 0.33333 1.00000
  Ga3 Ga 0.50000 0.00001 0.00000 1.00000
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