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PrMgPt

Alexandria ALEX

Alex-ID: agm017383763 · Space group: P2_1/m (#11)

Basic Information

Formula
PrMgPt
Alex-ID
agm017383763
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
416.73
ų
Cell a
7.5448
Å
Cell b
4.2379
Å
Cell c
13.0336
Å
α angle
90.00
°
β angle
90.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgPt
Pr
6.00 · 33.3%
Mg
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.8651
eV/atom
Corrected total energy
-90.3707
eV
Raw total energy
-90.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
12.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

PrMgPt

Computed at

2025-01-02 17:05:29

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: agm017383763).

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 agm017383763
data_agm017383763
_cell_length_a     7.54478
_cell_length_b     4.23789
_cell_length_c     13.03359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.14477
_cell_angle_gamma  90.00000
_cell_volume       416.73420
_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 0.03792 0.75000 0.62369 1.00000
  Pr2 Pr 0.45495 0.25000 0.28633 1.00000
  Pr3 Pr 0.54505 0.75000 0.71367 1.00000
  Pr4 Pr 0.15745 0.75000 0.91663 1.00000
  Pr5 Pr 0.96208 0.25000 0.37631 1.00000
  Pr6 Pr 0.84255 0.25000 0.08337 1.00000
  Mg1 Mg 0.50194 0.25000 0.91619 1.00000
  Mg2 Mg 0.36556 0.25000 0.54056 1.00000
  Mg3 Mg 0.13199 0.75000 0.20088 1.00000
  Mg4 Mg 0.63444 0.75000 0.45944 1.00000
  Mg5 Mg 0.86801 0.25000 0.79912 1.00000
  Mg6 Mg 0.49806 0.75000 0.08381 1.00000
  Pt1 Pt 0.25569 0.25000 0.08336 1.00000
  Pt2 Pt 0.75510 0.75000 0.24943 1.00000
  Pt3 Pt 0.25653 0.75000 0.41958 1.00000
  Pt4 Pt 0.74431 0.75000 0.91664 1.00000
  Pt5 Pt 0.74347 0.25000 0.58042 1.00000
  Pt6 Pt 0.24490 0.25000 0.75057 1.00000
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