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Er2Fe17C2

Alexandria ALEX

Alex-ID: agm005290134 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2Fe17C2
Alex-ID
agm005290134
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.22
ų
Cell a
6.4343
Å
Cell b
6.4343
Å
Cell c
6.4811
Å
α angle
83.48
°
β angle
83.48
°
γ angle
82.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Fe17C2
Er
2.00 · 9.5%
Fe
17.00 · 81.0%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.0698
eV/atom
Corrected total energy
-172.9057
eV
Raw total energy
-172.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.5955
Total magnetisation
35.8565
μB

Additional Information

Prototype ID

A2B2C17_0_spg12

Decomposition

Er2Fe14C Er(FeC)2 Fe

Computed at

2023-05-08 15:31:39.709321

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: agm005290134).

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 agm005290134
data_agm005290134
_cell_length_a     6.43433
_cell_length_b     6.43433
_cell_length_c     6.48110
_cell_angle_alpha  83.48128
_cell_angle_beta   83.48128
_cell_angle_gamma  82.96116
_cell_volume       263.22344
_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 0.65439 0.65439 0.66355 1.00000
  Er2 Er 0.34561 0.34561 0.33645 1.00000
  Fe1 Fe 0.90343 0.90343 0.90374 1.00000
  Fe2 Fe 0.09657 0.09657 0.09626 1.00000
  Fe3 Fe 0.28958 0.71042 0.00000 1.00000
  Fe4 Fe 0.71480 0.99953 0.28434 1.00000
  Fe5 Fe 0.00047 0.28520 0.71566 1.00000
  Fe6 Fe 0.28520 0.00047 0.71566 1.00000
  Fe7 Fe 0.99953 0.71480 0.28434 1.00000
  Fe8 Fe 0.71042 0.28958 0.00000 1.00000
  Fe9 Fe 0.34544 0.34544 0.85373 1.00000
  Fe10 Fe 0.34495 0.85160 0.34192 1.00000
  Fe11 Fe 0.85160 0.34495 0.34192 1.00000
  Fe12 Fe 0.65456 0.65456 0.14627 1.00000
  Fe13 Fe 0.65505 0.14840 0.65808 1.00000
  Fe14 Fe 0.14840 0.65505 0.65808 1.00000
  Fe15 Fe 0.00000 0.00000 0.50000 1.00000
  Fe16 Fe 0.00000 0.50000 0.00000 1.00000
  Fe17 Fe 0.50000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
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