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YTm3C2

Alexandria ALEX

Alex-ID: agm005691828 · Space group: R-3m (#166)

Basic Information

Formula
YTm3C2
Alex-ID
agm005691828
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
264.33
ų
Cell a
12.7261
Å
Cell b
12.7262
Å
Cell c
7.2942
Å
α angle
29.21
°
β angle
29.21
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3C2
Y
2.00 · 16.7%
Tm
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-80.6072
eV
Raw total energy
-80.6072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.6627
Total magnetisation
1.5389
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Tm2C Y2C

Computed at

2023-08-07 09:14:30.897286

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: agm005691828).

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 agm005691828
data_agm005691828
_cell_length_a     12.72613
_cell_length_b     12.72617
_cell_length_c     7.29415
_cell_angle_alpha  29.21055
_cell_angle_beta   29.21078
_cell_angle_gamma  32.49763
_cell_volume       264.33080
_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 0.24328 0.24329 0.25635 1.00000
  Y2 Y 0.75672 0.75671 0.74365 1.00000
  Tm1 Tm 0.26012 0.76193 0.73839 1.00000
  Tm2 Tm 0.76194 0.26012 0.73839 1.00000
  Tm3 Tm 0.26020 0.26019 0.74183 1.00000
  Tm4 Tm 0.23806 0.73988 0.26161 1.00000
  Tm5 Tm 0.73988 0.23807 0.26161 1.00000
  Tm6 Tm 0.73980 0.73981 0.25817 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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