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Pr5MgSe8

Alexandria ALEX

Alex-ID: agm006102913 · Space group: I-4 (#82)

Basic Information

Formula
Pr5MgSe8
Alex-ID
agm006102913
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
361.72
ų
Cell a
7.7754
Å
Cell b
7.7754
Å
Cell c
7.7754
Å
α angle
110.13
°
β angle
108.16
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5MgSe8
Pr
5.00 · 35.7%
Mg
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.7469
eV/atom
Corrected total energy
-77.8963
eV
Raw total energy
-77.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1346
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pr5Se6 Pr2Se3 MgSe

Computed at

2023-08-11 04:31:05.495315

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: agm006102913).

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 agm006102913
data_agm006102913
_cell_length_a     7.77537
_cell_length_b     7.77537
_cell_length_c     7.77537
_cell_angle_alpha  110.12990
_cell_angle_beta   108.16175
_cell_angle_gamma  110.12989
_cell_volume       361.71979
_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 0.01322 0.38194 0.13734 1.00000
  Pr2 Pr 0.86266 0.87588 0.24460 1.00000
  Pr3 Pr 0.75540 0.61806 0.63128 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.36872 0.12412 0.98678 1.00000
  Mg1 Mg 0.25000 0.50000 0.75000 1.00000
  Se1 Se 0.14446 0.74452 0.01428 1.00000
  Se2 Se 0.98572 0.13017 0.73024 1.00000
  Se3 Se 0.75812 0.24132 0.35677 1.00000
  Se4 Se 0.64323 0.40136 0.88456 1.00000
  Se5 Se 0.48320 0.59864 0.24188 1.00000
  Se6 Se 0.60007 0.86983 0.85554 1.00000
  Se7 Se 0.26976 0.25548 0.39993 1.00000
  Se8 Se 0.11544 0.75868 0.51680 1.00000
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