Navigation

HEAS Data Platform · Materials Science Database

Ho2Fe2C3

Alexandria ALEX

Alex-ID: agm005550797 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ho2Fe2C3
Alex-ID
agm005550797
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.38
ų
Cell a
3.4210
Å
Cell b
5.5091
Å
Cell c
5.2095
Å
α angle
104.59
°
β angle
109.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Fe2C3
Ho
2.00 · 28.6%
Fe
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-55.6516
eV
Raw total energy
-55.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
4.6989
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_325_spg12

Decomposition

Ho12(FeC3)5 Ho5Fe19 Ho11(Fe2C3)6

Computed at

2023-06-03 17:26:51.019894

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: agm005550797).

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 agm005550797
data_agm005550797
_cell_length_a     3.42095
_cell_length_b     5.50911
_cell_length_c     5.20952
_cell_angle_alpha  104.59258
_cell_angle_beta   109.16783
_cell_angle_gamma  90.00001
_cell_volume       89.37771
_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
  Ho1 Ho 0.60763 0.81364 0.21525 1.00000
  Ho2 Ho 0.39237 0.18636 0.78475 1.00000
  Fe1 Fe 0.84115 0.60277 0.68230 1.00000
  Fe2 Fe 0.15885 0.39723 0.31770 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.29262 0.73032 0.58524 1.00000
  C3 C 0.70738 0.26968 0.41476 1.00000
Get direct link