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Pm4Pr2NdSc

Alexandria ALEX

Alex-ID: agm004862933 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4Pr2NdSc
Alex-ID
agm004862933
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.96
ų
Cell a
5.1178
Å
Cell b
5.1140
Å
Cell c
11.4791
Å
α angle
63.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr2NdSc
Pm
4.00 · 50.0%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-39.4183
eV
Raw total energy
-39.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
11.8997
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2Pr Sc Pr Pm2Nd

Computed at

2022-07-20 06:21:38.244677

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: agm004862933).

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 agm004862933
data_agm004862933
_cell_length_a     5.11782
_cell_length_b     5.11397
_cell_length_c     11.47907
_cell_angle_alpha  63.53843
_cell_angle_beta   90.00020
_cell_angle_gamma  89.99981
_cell_volume       268.95874
_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 1.00000 0.75694 0.74306 1.00000
  Pm2 Pm 1.00000 0.24306 0.25694 1.00000
  Pm3 Pm 0.50000 0.74372 0.25645 1.00000
  Pm4 Pm 0.50000 0.25628 0.74355 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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