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GdMgPt

Alexandria ALEX

Alex-ID: agm005286496 · Space group: P-62m (#189)

Basic Information

Formula
GdMgPt
Alex-ID
agm005286496
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
196.74
ų
Cell a
7.4386
Å
Cell b
7.4386
Å
Cell c
4.1056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdMgPt
Gd
3.00 · 33.3%
Mg
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.9361
eV/atom
Corrected total energy
-73.7154
eV
Raw total energy
-73.7154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5929
Total magnetisation
21.5022
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

GdMgPt

Computed at

2022-12-12 09:41:54.468604

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: agm005286496).

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 agm005286496
data_agm005286496
_cell_length_a     7.43862
_cell_length_b     7.43862
_cell_length_c     4.10565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       196.74167
_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 0.58949 0.58949 0.00000 1.00000
  Gd2 Gd 0.41051 0.00000 0.00000 1.00000
  Gd3 Gd 0.00000 0.41051 0.00000 1.00000
  Mg1 Mg 1.00000 0.75557 0.50000 1.00000
  Mg2 Mg 0.24443 0.24443 0.50000 1.00000
  Mg3 Mg 0.75557 1.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.50000 1.00000
  Pt3 Pt 0.66667 0.33333 0.50000 1.00000
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