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Er3ThC2

Alexandria ALEX

Alex-ID: agm005692232 · Space group: R-3m (#166)

Basic Information

Formula
Er3ThC2
Alex-ID
agm005692232
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.31
ų
Cell a
7.1769
Å
Cell b
7.1769
Å
Cell c
7.3967
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ThC2
Er
6.00 · 50.0%
Th
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2821
eV/atom
Corrected total energy
-82.5026
eV
Raw total energy
-82.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.7357
Total magnetisation
2.0875
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Er(ThC)2 Th Er2C

Computed at

2023-08-07 08:19:24.761072

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: agm005692232).

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 agm005692232
data_agm005692232
_cell_length_a     7.17688
_cell_length_b     7.17687
_cell_length_c     7.39665
_cell_angle_alpha  60.97816
_cell_angle_beta   60.97816
_cell_angle_gamma  60.00000
_cell_volume       273.31037
_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 0.23887 0.74153 0.78074 1.00000
  Er2 Er 0.74153 0.23887 0.78074 1.00000
  Er3 Er 0.23887 0.23887 0.78074 1.00000
  Er4 Er 0.25847 0.76113 0.21926 1.00000
  Er5 Er 0.76113 0.25847 0.21926 1.00000
  Er6 Er 0.76113 0.76113 0.21926 1.00000
  Th1 Th 0.25643 0.25643 0.23071 1.00000
  Th2 Th 0.74357 0.74357 0.76929 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
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