Navigation

HEAS Data Platform · Materials Science Database

PrMg2(SnAu)2

Alexandria ALEX

Alex-ID: agm004549720 · Space group: R-3m (#166)

Basic Information

Formula
PrMg2(SnAu)2
Alex-ID
agm004549720
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.06
ų
Cell a
4.6306
Å
Cell b
4.6306
Å
Cell c
9.0243
Å
α angle
75.13
°
β angle
75.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg2(SnAu)2
Pr
1.00 · 14.3%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.5390
eV/atom
Corrected total energy
-26.3062
eV
Raw total energy
-26.3062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

PrSn2 MgAu

Computed at

2022-06-22 07:11:08.406710

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: agm004549720).

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 agm004549720
data_agm004549720
_cell_length_a     4.63059
_cell_length_b     4.63059
_cell_length_c     9.02432
_cell_angle_alpha  75.13386
_cell_angle_beta   75.13386
_cell_angle_gamma  60.00000
_cell_volume       160.05585
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.13838 0.13838 0.58486 1.00000
  Mg2 Mg 0.86162 0.86162 0.41514 1.00000
  Sn1 Sn 0.73737 0.73737 0.78790 1.00000
  Sn2 Sn 0.26263 0.26263 0.21210 1.00000
  Au1 Au 0.55827 0.55827 0.32519 1.00000
  Au2 Au 0.44173 0.44173 0.67481 1.00000
Get direct link