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FePtC

Alexandria ALEX

Alex-ID: agm002044934 · Space group: Pm (#6)

Basic Information

Formula
FePtC
Alex-ID
agm002044934
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
70.47
ų
Cell a
3.9987
Å
Cell b
2.6990
Å
Cell c
6.6159
Å
α angle
90.00
°
β angle
99.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePtC
C
2.00 · 33.3%
Fe
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4580
eV/atom
Formation energy
0.3222
eV/atom
Corrected total energy
-45.6160
eV
Raw total energy
-45.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.7038
Total magnetisation
4.3752
μB

Additional Information

Prototype ID

ABC_2342_spg38

Decomposition

FePt C

Computed at

2021-10-07 16:40:36

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: agm002044934).

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 agm002044934
data_agm002044934
_cell_length_a     3.99870
_cell_length_b     2.69899
_cell_length_c     6.61591
_cell_angle_alpha  90.00000
_cell_angle_beta   99.25872
_cell_angle_gamma  90.00000
_cell_volume       70.47167
_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
  C1 C 0.81103 0.50000 0.95307 1.00000
  C2 C 0.56528 0.50000 0.08639 1.00000
  Fe1 Fe 0.19822 0.00000 0.95320 1.00000
  Fe2 Fe 0.66118 0.00000 0.73366 1.00000
  Pt1 Pt 0.12483 0.50000 0.57332 1.00000
  Pt2 Pt 0.55237 0.00000 0.32639 1.00000
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