Navigation

HEAS Data Platform · Materials Science Database

Nd5GaAg4

Alexandria ALEX

Alex-ID: agm003643265 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd5GaAg4
Alex-ID
agm003643265
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.87
ų
Cell a
3.7255
Å
Cell b
3.7255
Å
Cell c
18.8679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5GaAg4
Nd
5.00 · 50.0%
Ga
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-41.4689
eV
Raw total energy
-41.4688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.9865
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

NdGa NdAg

Computed at

2022-04-06 12:56:26.139282

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: agm003643265).

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 agm003643265
data_agm003643265
_cell_length_a     3.72549
_cell_length_b     3.72549
_cell_length_c     18.86791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.87232
_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 0.50000 0.09601 1.00000
  Nd2 Nd 0.50000 0.50000 0.29799 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.70201 1.00000
  Nd5 Nd 0.50000 0.50000 0.90399 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.19789 1.00000
  Ag2 Ag 0.00000 0.00000 0.39976 1.00000
  Ag3 Ag 0.00000 0.00000 0.60024 1.00000
  Ag4 Ag 0.00000 0.00000 0.80211 1.00000
Get direct link