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HEAS Data Platform · Materials Science Database

Pm4Fe3C5

Alexandria ALEX

Alex-ID: agm003382829 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Fe3C5
Alex-ID
agm003382829
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.46
ų
Cell a
3.8170
Å
Cell b
6.0249
Å
Cell c
9.2829
Å
α angle
74.56
°
β angle
78.14
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Fe3C5
Pm
4.00 · 33.3%
Fe
3.00 · 25.0%
C
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-92.4519
eV
Raw total energy
-92.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.2114
Total magnetisation
2.8518
μB

Additional Information

Prototype ID

A3B4C5_8_spg12

Decomposition

PmFeC Pm12(FeC3)5 Pm(FeC)2

Computed at

2022-02-24 08:19:37.231541

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: agm003382829).

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 agm003382829
data_agm003382829
_cell_length_a     3.81698
_cell_length_b     6.02491
_cell_length_c     9.28290
_cell_angle_alpha  74.56366
_cell_angle_beta   78.13583
_cell_angle_gamma  71.53248
_cell_volume       193.45593
_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 0.89629 0.30979 0.89762 1.00000
  Pm2 Pm 0.25495 0.82393 0.66617 1.00000
  Pm3 Pm 0.74505 0.17607 0.33383 1.00000
  Pm4 Pm 0.10371 0.69021 0.10238 1.00000
  Fe1 Fe 0.45810 0.74869 0.33512 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.54190 0.25131 0.66488 1.00000
  C1 C 0.60202 0.98037 0.81558 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.31588 0.25469 0.11356 1.00000
  C4 C 0.68412 0.74531 0.88644 1.00000
  C5 C 0.39798 0.01963 0.18442 1.00000
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