Navigation

HEAS Data Platform · Materials Science Database

Nd(MnGa)3

Alexandria ALEX

Alex-ID: agm005403151 · Space group: Pm-3n (#223)

Basic Information

Formula
Nd(MnGa)3
Alex-ID
agm005403151
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
305.09
ų
Cell a
6.7320
Å
Cell b
6.7320
Å
Cell c
6.7320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(MnGa)3
Mn
6.00 · 42.9%
Nd
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.7043
eV/atom
Formation energy
0.3540
eV/atom
Corrected total energy
-77.7815
eV
Raw total energy
-77.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1676
Total magnetisation
18.9136
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Nd2MnGa6 Mn

Computed at

2022-10-05 04:59:47

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: agm005403151).

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 agm005403151
data_agm005403151
_cell_length_a     6.73200
_cell_length_b     6.73200
_cell_length_c     6.73200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.09315
_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
  Mn1 Mn 0.25000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.25000 1.00000
  Mn3 Mn 0.50000 0.75000 0.00000 1.00000
  Mn4 Mn 0.75000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.75000 1.00000
  Mn6 Mn 0.50000 0.25000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25000 0.50000 1.00000
  Ga2 Ga 0.00000 0.75000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75000 1.00000
  Ga4 Ga 0.75000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.25000 1.00000
  Ga6 Ga 0.25000 0.50000 0.00000 1.00000
Get direct link