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HEAS Data Platform · Materials Science Database

Pm(FeAs)3

Alexandria ALEX

Alex-ID: agm005403538 · Space group: Pm-3n (#223)

Basic Information

Formula
Pm(FeAs)3
Alex-ID
agm005403538
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
266.38
ų
Cell a
6.4343
Å
Cell b
6.4343
Å
Cell c
6.4343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(FeAs)3
As
6.00 · 42.9%
Fe
6.00 · 42.9%
Pm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4673
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-89.3737
eV
Raw total energy
-89.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2841
Total magnetisation
8.4000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

FeAs Fe PmAs

Computed at

2022-10-03 08:25:18

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: agm005403538).

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 agm005403538
data_agm005403538
_cell_length_a     6.43427
_cell_length_b     6.43427
_cell_length_c     6.43427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.37803
_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
  As1 As 0.00000 0.25000 0.50000 1.00000
  As2 As 0.00000 0.75000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.75000 1.00000
  As4 As 0.75000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.00000 0.25000 1.00000
  As6 As 0.25000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.25000 1.00000
  Fe3 Fe 0.50000 0.75000 0.00000 1.00000
  Fe4 Fe 0.75000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.75000 1.00000
  Fe6 Fe 0.50000 0.25000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
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