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PrMgSc

Alexandria ALEX

Alex-ID: agm005676985 · Space group: P4/nmm (#129)

Basic Information

Formula
PrMgSc
Alex-ID
agm005676985
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
167.91
ų
Cell a
3.4337
Å
Cell b
3.4342
Å
Cell c
14.2396
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgSc
Pr
2.00 · 33.3%
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-25.3993
eV
Raw total energy
-25.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
8.8429
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

PrMg Sc

Computed at

2023-06-19 10:47:02.455691

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: agm005676985).

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 agm005676985
data_agm005676985
_cell_length_a     3.43370
_cell_length_b     3.43419
_cell_length_c     14.23961
_cell_angle_alpha  90.00088
_cell_angle_beta   90.00664
_cell_angle_gamma  90.00915
_cell_volume       167.91309
_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 0.87251 0.29082 0.50152 1.00000
  Pr2 Pr 0.37283 0.79068 0.01069 1.00000
  Mg1 Mg 0.87145 0.29329 0.18597 1.00000
  Mg2 Mg 0.37052 0.79348 0.32677 1.00000
  Sc1 Sc 0.87368 0.28915 0.83292 1.00000
  Sc2 Sc 0.37359 0.78928 0.67904 1.00000
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