Navigation

HEAS Data Platform · Materials Science Database

PrMnGe2Pt

Alexandria ALEX

Alex-ID: agm044980106 · Space group: I-4m2 (#119)

Basic Information

Formula
PrMnGe2Pt
Alex-ID
agm044980106
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
95.71
ų
Cell a
6.0985
Å
Cell b
6.0985
Å
Cell c
6.0985
Å
α angle
139.25
°
β angle
139.25
°
γ angle
58.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMnGe2Pt
Pr
1.00 · 20.0%
Mn
1.00 · 20.0%
Ge
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.6906
eV/atom
Corrected total energy
-32.7294
eV
Raw total energy
-32.7294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1299
Total magnetisation
3.7933
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

PrGePt PrGe2Pt Mn3Ge

Computed at

2025-04-13 23:23:40

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: agm044980106).

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 agm044980106
data_agm044980106
_cell_length_a     6.09846
_cell_length_b     6.09846
_cell_length_c     6.09846
_cell_angle_alpha  139.25170
_cell_angle_beta   139.25170
_cell_angle_gamma  58.99127
_cell_volume       95.71210
_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 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.86955 0.36955 0.50000 1.00000
  Ge2 Ge 0.63045 0.13045 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link