Navigation

HEAS Data Platform · Materials Science Database

Nd4Ga3Os

Alexandria ALEX

Alex-ID: agm006106534 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4Ga3Os
Alex-ID
agm006106534
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
204.09
ų
Cell a
4.3136
Å
Cell b
4.3036
Å
Cell c
10.9940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ga3Os
Os
1.00 · 12.5%
Nd
4.00 · 50.0%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-42.9269
eV
Raw total energy
-42.9269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2229
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Nd5Os2 NdGa NdOs2

Computed at

2023-09-24 20:50:52.803176

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: agm006106534).

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 agm006106534
data_agm006106534
_cell_length_a     4.31358
_cell_length_b     4.30360
_cell_length_c     10.99397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.09141
_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
  Os1 Os 0.50000 0.50000 0.06599 1.00000
  Nd1 Nd 0.50000 0.50000 0.34593 1.00000
  Nd2 Nd 0.00000 0.50000 0.86951 1.00000
  Nd3 Nd 0.00000 0.00000 0.14026 1.00000
  Nd4 Nd 0.50000 0.00000 0.64370 1.00000
  Ga1 Ga 0.00000 0.50000 0.57104 1.00000
  Ga2 Ga 0.00000 0.00000 0.42882 1.00000
  Ga3 Ga 0.50000 0.00000 0.93474 1.00000
Get direct link