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Pr3Th2Mg7

Alexandria ALEX

Alex-ID: agm101354538 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Th2Mg7
Alex-ID
agm101354538
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.58
ų
Cell a
6.1291
Å
Cell b
6.1291
Å
Cell c
11.2800
Å
α angle
74.31
°
β angle
105.69
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Th2Mg7
Pr
3.00 · 25.0%
Th
2.00 · 16.7%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-39.9638
eV
Raw total energy
-39.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

PrMg3 Th PrMg

Computed at

2025-05-17 01:36:38

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: agm101354538).

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 agm101354538
data_agm101354538
_cell_length_a     6.12915
_cell_length_b     6.12915
_cell_length_c     11.28001
_cell_angle_alpha  74.31120
_cell_angle_beta   105.68880
_cell_angle_gamma  120.01397
_cell_volume       348.58345
_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
  Pr2 Pr 0.14599 0.85401 0.43755 1.00000
  Pr3 Pr 0.85401 0.14599 0.56245 1.00000
  Th1 Th 0.33310 0.66690 0.00021 1.00000
  Th2 Th 0.66690 0.33310 0.99979 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.08824 0.40887 0.26827 1.00000
  Mg3 Mg 0.59113 0.91176 0.26827 1.00000
  Mg4 Mg 0.59063 0.40937 0.26817 1.00000
  Mg5 Mg 0.91176 0.59113 0.73173 1.00000
  Mg6 Mg 0.40937 0.59063 0.73183 1.00000
  Mg7 Mg 0.40887 0.08824 0.73173 1.00000
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