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Pm2Pr2ThMg5

Alexandria ALEX

Alex-ID: agm005144086 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2Pr2ThMg5
Alex-ID
agm005144086
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
598.13
ų
Cell a
5.2327
Å
Cell b
10.6914
Å
Cell c
10.6914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2ThMg5
Pm
4.00 · 20.0%
Pr
4.00 · 20.0%
Th
2.00 · 10.0%
Mg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-67.2384
eV
Raw total energy
-67.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
17.3544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pm2PrMg3 PmPrMg2 PrMg3 Th

Computed at

2022-07-14 23:35:18.581230

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: agm005144086).

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 agm005144086
data_agm005144086
_cell_length_a     5.23266
_cell_length_b     10.69145
_cell_length_c     10.69145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       598.13013
_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
  Pm1 Pm 0.00000 0.12391 0.62391 1.00000
  Pm2 Pm 0.00000 0.87609 0.37609 1.00000
  Pm3 Pm 0.00000 0.62391 0.87609 1.00000
  Pm4 Pm 0.00000 0.37609 0.12391 1.00000
  Pr1 Pr 0.00000 0.67554 0.17554 1.00000
  Pr2 Pr 0.00000 0.32446 0.82446 1.00000
  Pr3 Pr 0.00000 0.17554 0.32446 1.00000
  Pr4 Pr 0.00000 0.82446 0.67554 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.19444 0.07606 1.00000
  Mg2 Mg 0.50000 0.80556 0.92394 1.00000
  Mg3 Mg 0.50000 0.07606 0.80556 1.00000
  Mg4 Mg 0.50000 0.69444 0.42394 1.00000
  Mg5 Mg 0.50000 0.92394 0.19444 1.00000
  Mg6 Mg 0.50000 0.30556 0.57606 1.00000
  Mg7 Mg 0.50000 0.57606 0.69444 1.00000
  Mg8 Mg 0.50000 0.42394 0.30556 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
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