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PmPr2NdMg4

Alexandria ALEX

Alex-ID: agm040666367 · Space group: R-3m (#166)

Basic Information

Formula
PmPr2NdMg4
Alex-ID
agm040666367
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.19
ų
Cell a
9.5415
Å
Cell b
9.5415
Å
Cell c
9.5415
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2NdMg4
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-26.3432
eV
Raw total energy
-26.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
9.8756
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

PmPrMg2 PrNdMg2

Computed at

2024-11-15 06:49:15.724650

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: agm040666367).

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 agm040666367
data_agm040666367
_cell_length_a     9.54149
_cell_length_b     9.54149
_cell_length_c     9.54149
_cell_angle_alpha  33.53936
_cell_angle_beta   33.53936
_cell_angle_gamma  33.53936
_cell_volume       236.18822
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.75035 0.75035 0.75035 1.00000
  Pr2 Pr 0.24965 0.24965 0.24965 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.37499 0.37499 0.37499 1.00000
  Mg2 Mg 0.87476 0.87476 0.87476 1.00000
  Mg3 Mg 0.12524 0.12524 0.12524 1.00000
  Mg4 Mg 0.62501 0.62501 0.62501 1.00000
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