Navigation

HEAS Data Platform · Materials Science Database

Er3C2F

Alexandria ALEX

Alex-ID: agm005802886 · Space group: Cmcm (#63)

Basic Information

Formula
Er3C2F
Alex-ID
agm005802886
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
230.92
ų
Cell a
3.6171
Å
Cell b
6.3353
Å
Cell c
10.5148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3C2F
Er
6.00 · 50.0%
C
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4750
eV/atom
Formation energy
-0.8179
eV/atom
Corrected total energy
-76.9285
eV
Raw total energy
-76.9285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
1.9713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Er2CF2 Er3C4 Er2C

Computed at

2023-08-07 08:53:47.424427

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: agm005802886).

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 agm005802886
data_agm005802886
_cell_length_a     3.61708
_cell_length_b     6.33529
_cell_length_c     10.51482
_cell_angle_alpha  90.00029
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58699
_cell_volume       230.92359
_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 0.61342 0.22685 0.07566 1.00000
  Er2 Er 0.08439 0.16877 0.75000 1.00000
  Er3 Er 0.61342 0.22685 0.42434 1.00000
  Er4 Er 0.91561 0.83123 0.25000 1.00000
  Er5 Er 0.38658 0.77315 0.92434 1.00000
  Er6 Er 0.38658 0.77315 0.57566 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.52444 0.04887 0.25000 1.00000
  C4 C 0.47556 0.95113 0.75000 1.00000
  F1 F 0.27251 0.54502 0.25000 1.00000
  F2 F 0.72749 0.45498 0.75000 1.00000
Get direct link