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AcFe2C3

Alexandria ALEX

Alex-ID: agm005690034 · Space group: Cmcm (#63)

Basic Information

Formula
AcFe2C3
Alex-ID
agm005690034
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.83
ų
Cell a
4.8953
Å
Cell b
5.9274
Å
Cell c
5.9274
Å
α angle
112.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFe2C3
Ac
2.00 · 16.7%
Fe
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-97.9548
eV
Raw total energy
-97.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.7466
Total magnetisation
0.6490
μB

Additional Information

Prototype ID

AB2C3_2211_spg63

Decomposition

AcC6 Ac(FeC)2 Fe

Computed at

2023-08-07 08:35:42.180446

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: agm005690034).

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 agm005690034
data_agm005690034
_cell_length_a     4.89527
_cell_length_b     5.92739
_cell_length_c     5.92739
_cell_angle_alpha  112.55971
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.82947
_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
  Ac1 Ac 0.75000 0.28374 0.71626 1.00000
  Ac2 Ac 0.25000 0.71626 0.28374 1.00000
  Fe1 Fe 0.00000 0.81116 0.81116 1.00000
  Fe2 Fe 0.50000 0.81116 0.81116 1.00000
  Fe3 Fe 0.00000 0.18884 0.18884 1.00000
  Fe4 Fe 0.50000 0.18884 0.18884 1.00000
  C1 C 0.25000 0.07550 0.92450 1.00000
  C2 C 0.25000 0.54179 0.66864 1.00000
  C3 C 0.75000 0.66864 0.54179 1.00000
  C4 C 0.25000 0.33136 0.45821 1.00000
  C5 C 0.75000 0.45821 0.33136 1.00000
  C6 C 0.75000 0.92450 0.07550 1.00000
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