Navigation

HEAS Data Platform · Materials Science Database

ErTm3C2

Alexandria ALEX

Alex-ID: agm005692142 · Space group: R-3m (#166)

Basic Information

Formula
ErTm3C2
Alex-ID
agm005692142
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.08
ų
Cell a
12.6706
Å
Cell b
12.6711
Å
Cell c
7.2612
Å
α angle
29.23
°
β angle
29.23
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3C2
Er
2.00 · 16.7%
Tm
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-76.9115
eV
Raw total energy
-76.9115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7120
Total magnetisation
1.4873
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

ErTmC Tm2C

Computed at

2023-08-07 10:03:40.137207

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: agm005692142).

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 agm005692142
data_agm005692142
_cell_length_a     12.67056
_cell_length_b     12.67113
_cell_length_c     7.26117
_cell_angle_alpha  29.22758
_cell_angle_beta   29.22802
_cell_angle_gamma  32.50254
_cell_volume       261.08081
_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 0.24113 0.24110 0.25874 1.00000
  Er2 Er 0.75887 0.75890 0.74126 1.00000
  Tm1 Tm 0.25981 0.76033 0.73973 1.00000
  Tm2 Tm 0.76029 0.25985 0.73973 1.00000
  Tm3 Tm 0.25990 0.25993 0.74040 1.00000
  Tm4 Tm 0.23971 0.74015 0.26027 1.00000
  Tm5 Tm 0.74019 0.23967 0.26027 1.00000
  Tm6 Tm 0.74010 0.74007 0.25960 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