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Tb3ErC2

Alexandria ALEX

Alex-ID: agm005692253 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3ErC2
Alex-ID
agm005692253
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.10
ų
Cell a
6.2951
Å
Cell b
7.1423
Å
Cell c
7.1423
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErC2
Tb
6.00 · 50.0%
Er
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-76.8369
eV
Raw total energy
-76.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.9380
Total magnetisation
0.5818
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

Er2C Tb2C

Computed at

2023-08-07 08:28:38.288520

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: agm005692253).

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 agm005692253
data_agm005692253
_cell_length_a     6.29509
_cell_length_b     7.14226
_cell_length_c     7.14226
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00012
_cell_volume       278.10215
_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
  Tb1 Tb 0.78242 0.16647 0.83353 1.00000
  Tb2 Tb 0.78242 0.66706 0.83353 1.00000
  Tb3 Tb 0.78242 0.16647 0.33294 1.00000
  Tb4 Tb 0.21758 0.83353 0.66706 1.00000
  Tb5 Tb 0.21758 0.83353 0.16647 1.00000
  Tb6 Tb 0.21758 0.33294 0.16647 1.00000
  Er1 Er 0.20870 0.33333 0.66667 1.00000
  Er2 Er 0.79130 0.66667 0.33333 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
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