Navigation

HEAS Data Platform · Materials Science Database

YEr3C2

Alexandria ALEX

Alex-ID: agm005691836 · Space group: R-3m (#166)

Basic Information

Formula
YEr3C2
Alex-ID
agm005691836
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.45
ų
Cell a
12.8216
Å
Cell b
12.8216
Å
Cell c
7.3447
Å
α angle
29.11
°
β angle
29.11
°
γ angle
32.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3C2
Y
2.00 · 16.7%
Er
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.3152
eV/atom
Corrected total energy
-80.9813
eV
Raw total energy
-80.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.8287
Total magnetisation
1.6953
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

YErC Er2C

Computed at

2023-08-29 14:14:25.823583

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: agm005691836).

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 agm005691836
data_agm005691836
_cell_length_a     12.82162
_cell_length_b     12.82161
_cell_length_c     7.34472
_cell_angle_alpha  29.11290
_cell_angle_beta   29.11292
_cell_angle_gamma  32.37817
_cell_volume       268.45236
_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
  Y1 Y 0.24234 0.24234 0.25689 1.00000
  Y2 Y 0.75766 0.75766 0.74311 1.00000
  Er1 Er 0.26010 0.76144 0.73926 1.00000
  Er2 Er 0.76144 0.26010 0.73926 1.00000
  Er3 Er 0.26015 0.26015 0.74178 1.00000
  Er4 Er 0.23856 0.73990 0.26074 1.00000
  Er5 Er 0.73990 0.23856 0.26074 1.00000
  Er6 Er 0.73985 0.73985 0.25822 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
Get direct link