Navigation

HEAS Data Platform · Materials Science Database

GdMn3Ru2

Alexandria ALEX

Alex-ID: agm102136192 · Space group: P6/mmm (#191)

Basic Information

Formula
GdMn3Ru2
Alex-ID
agm102136192
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.11
ų
Cell a
5.1117
Å
Cell b
5.1117
Å
Cell c
4.2474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdMn3Ru2
Gd
1.00 · 16.7%
Mn
3.00 · 50.0%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2364
eV/atom
Formation energy
0.0995
eV/atom
Corrected total energy
-59.5441
eV
Raw total energy
-59.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2587
Total magnetisation
14.6596
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

Mn GdRu2

Computed at

2025-04-13 19:25:22

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: agm102136192).

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 agm102136192
data_agm102136192
_cell_length_a     5.11169
_cell_length_b     5.11169
_cell_length_c     4.24742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.11353
_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
  Gd1 Gd 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.50000 1.00000
  Ru2 Ru 0.66667 0.33333 0.50000 1.00000
Get direct link