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HEAS Data Platform · Materials Science Database

Er6Fe23C

Alexandria ALEX

Alex-ID: agm023970995 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Er6Fe23C
Alex-ID
agm023970995
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
430.53
ų
Cell a
8.4757
Å
Cell b
8.4757
Å
Cell c
8.4757
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Fe23C
Er
6.00 · 20.0%
Fe
23.00 · 76.7%
C
1.00 · 3.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-233.4641
eV
Raw total energy
-233.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9880
Total magnetisation
51.1762
μB

Additional Information

Prototype ID

AB6C23_12_spg107

Decomposition

Er2Fe14C ErFe3 Er11(Fe2C3)6

Computed at

2024-11-14 07:23:25.054434

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: agm023970995).

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 agm023970995
data_agm023970995
_cell_length_a     8.47568
_cell_length_b     8.47568
_cell_length_c     8.47568
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       430.53446
_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
  Er1 Er 0.79778 0.20222 0.79778 1.00000
  Er2 Er 0.79778 0.20222 0.20222 1.00000
  Er3 Er 0.20222 0.20222 0.79778 1.00000
  Er4 Er 0.20222 0.79778 0.20222 1.00000
  Er5 Er 0.20222 0.79778 0.79778 1.00000
  Er6 Er 0.79778 0.79778 0.20222 1.00000
  Fe1 Fe 0.82361 0.52918 0.82361 1.00000
  Fe2 Fe 0.52918 0.82361 0.82361 1.00000
  Fe3 Fe 0.82361 0.82361 0.52918 1.00000
  Fe4 Fe 0.82361 0.82361 0.82361 1.00000
  Fe5 Fe 0.17639 0.47082 0.17639 1.00000
  Fe6 Fe 0.47082 0.17639 0.17639 1.00000
  Fe7 Fe 0.17639 0.17639 0.47082 1.00000
  Fe8 Fe 0.17639 0.17639 0.17639 1.00000
  Fe9 Fe 0.62125 0.13625 0.62125 1.00000
  Fe10 Fe 0.13625 0.62125 0.62125 1.00000
  Fe11 Fe 0.62125 0.62125 0.13625 1.00000
  Fe12 Fe 0.62125 0.62125 0.62125 1.00000
  Fe13 Fe 0.37875 0.86375 0.37875 1.00000
  Fe14 Fe 0.86375 0.37875 0.37875 1.00000
  Fe15 Fe 0.37875 0.37875 0.86375 1.00000
  Fe16 Fe 0.37875 0.37875 0.37875 1.00000
  Fe17 Fe 0.00000 0.50000 0.00000 1.00000
  Fe18 Fe 0.00000 0.50000 0.50000 1.00000
  Fe19 Fe 0.50000 0.50000 0.00000 1.00000
  Fe20 Fe 0.50000 0.00000 0.50000 1.00000
  Fe21 Fe 0.50000 0.00000 0.00000 1.00000
  Fe22 Fe 0.00000 0.00000 0.50000 1.00000
  Fe23 Fe 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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