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Pm5Pr2NdMg

Alexandria ALEX

Alex-ID: agm005163532 · Space group: Cmcm (#63)

Basic Information

Formula
Pm5Pr2NdMg
Alex-ID
agm005163532
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
619.06
ų
Cell a
5.6121
Å
Cell b
10.5647
Å
Cell c
10.8302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr2NdMg
Pm
10.00 · 55.6%
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
0.0864
eV/atom
Corrected total energy
-77.8199
eV
Raw total energy
-77.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
26.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmPrMg2 Pm2Pr Pm2Nd PrNdMg2

Computed at

2023-01-25 18:22:37.656069

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: agm005163532).

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 agm005163532
data_agm005163532
_cell_length_a     5.61208
_cell_length_b     10.56475
_cell_length_c     10.83023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.40284
_cell_volume       619.06267
_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 0.38181 0.76361 0.00829 1.00000
  Pm2 Pm 0.71159 0.42318 0.81031 1.00000
  Pm3 Pm 0.49987 0.99974 0.75797 1.00000
  Pm4 Pm 0.28882 0.57764 0.70642 1.00000
  Pm5 Pm 0.98657 0.97314 0.50828 1.00000
  Pm6 Pm 0.61819 0.23639 0.50829 1.00000
  Pm7 Pm 0.28841 0.57682 0.31031 1.00000
  Pm8 Pm 0.50013 0.00026 0.25797 1.00000
  Pm9 Pm 0.71118 0.42236 0.20642 1.00000
  Pm10 Pm 0.01343 0.02686 0.00828 1.00000
  Pr1 Pr 0.88488 0.76976 0.79916 1.00000
  Pr2 Pr 0.11528 0.23057 0.71752 1.00000
  Pr3 Pr 0.11512 0.23024 0.29916 1.00000
  Pr4 Pr 0.88472 0.76943 0.21752 1.00000
  Nd1 Nd 0.79919 0.59837 0.50842 1.00000
  Nd2 Nd 0.20081 0.40163 0.00842 1.00000
  Mg1 Mg 0.59426 0.18852 0.00760 1.00000
  Mg2 Mg 0.40574 0.81148 0.50760 1.00000
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