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Pm3ScP4

Alexandria ALEX

Alex-ID: agm006088024 · Space group: P2/c (#13)

Basic Information

Formula
Pm3ScP4
Alex-ID
agm006088024
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
374.83
ų
Cell a
7.0098
Å
Cell b
7.0015
Å
Cell c
8.1031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ScP4
Sc
2.00 · 12.5%
P
8.00 · 50.0%
Pm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-1.5040
eV/atom
Corrected total energy
-108.5095
eV
Raw total energy
-108.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
1.4440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScP PmP

Computed at

2023-10-03 12:08:07.036302

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: agm006088024).

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 agm006088024
data_agm006088024
_cell_length_a     7.00979
_cell_length_b     7.00146
_cell_length_c     8.10309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51988
_cell_volume       374.83263
_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
  Sc1 Sc 0.75000 0.00000 0.87686 1.00000
  Sc2 Sc 0.25000 0.00000 0.12314 1.00000
  P1 P 0.99217 0.24319 0.63257 1.00000
  P2 P 0.50047 0.23468 0.88343 1.00000
  P3 P 0.49217 0.24319 0.36743 1.00000
  P4 P 0.00047 0.23468 0.11657 1.00000
  P5 P 0.99953 0.76532 0.88343 1.00000
  P6 P 0.50783 0.75681 0.63257 1.00000
  P7 P 0.49953 0.76532 0.11657 1.00000
  P8 P 0.00783 0.75681 0.36743 1.00000
  Pm1 Pm 0.75000 0.00000 0.37260 1.00000
  Pm2 Pm 0.25000 0.00000 0.62740 1.00000
  Pm3 Pm 0.75000 0.50000 0.62777 1.00000
  Pm4 Pm 0.75000 0.50000 0.12350 1.00000
  Pm5 Pm 0.25000 0.50000 0.37223 1.00000
  Pm6 Pm 0.25000 0.50000 0.87650 1.00000
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