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ErFeC2

Alexandria ALEX

Alex-ID: agm002201859 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
ErFeC2
Alex-ID
agm002201859
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
95.65
ų
Cell a
3.6417
Å
Cell b
3.6417
Å
Cell c
7.3272
Å
α angle
82.84
°
β angle
82.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErFeC2
C
4.00 · 50.0%
Fe
2.00 · 25.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.2751
eV/atom
Corrected total energy
-65.1478
eV
Raw total energy
-65.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
4.7504
Total magnetisation
1.1579
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

Er2FeC4 Er(FeC)2

Computed at

2018-07-01 12:02:57

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: agm002201859).

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 agm002201859
data_agm002201859
_cell_length_a     3.64172
_cell_length_b     3.64172
_cell_length_c     7.32722
_cell_angle_alpha  82.84094
_cell_angle_beta   82.84088
_cell_angle_gamma  89.99750
_cell_volume       95.65351
_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 0.55532 0.41118 0.56767 1.00000
  C2 C 0.41117 0.55532 0.06768 1.00000
  C3 C 0.51286 0.13806 0.72503 1.00000
  C4 C 0.13806 0.51286 0.22503 1.00000
  Fe1 Fe 0.62170 0.48939 0.30568 1.00000
  Fe2 Fe 0.48939 0.62171 0.80568 1.00000
  Er1 Er 0.93540 0.06910 0.00471 1.00000
  Er2 Er 0.06910 0.93540 0.50473 1.00000
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