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Er3TmC2

Alexandria ALEX

Alex-ID: agm012579730 · Space group: C2/m (#12)

Basic Information

Formula
Er3TmC2
Alex-ID
agm012579730
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.75
ų
Cell a
8.1175
Å
Cell b
8.1175
Å
Cell c
12.3296
Å
α angle
50.67
°
β angle
129.33
°
γ angle
154.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmC2
Er
6.00 · 50.0%
Tm
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3292
eV/atom
Corrected total energy
-77.1656
eV
Raw total energy
-77.1656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.7820
Total magnetisation
1.3835
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Er3TmC2

Computed at

2025-04-15 06:04:13

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: agm012579730).

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 agm012579730
data_agm012579730
_cell_length_a     8.11752
_cell_length_b     8.11752
_cell_length_c     12.32957
_cell_angle_alpha  50.67483
_cell_angle_beta   129.32517
_cell_angle_gamma  154.72684
_cell_volume       263.75394
_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 0.86024 0.13976 0.80047 1.00000
  Er2 Er 0.13976 0.86024 0.19953 1.00000
  Er3 Er 0.63962 0.36038 0.94939 1.00000
  Er4 Er 0.36038 0.63962 0.05061 1.00000
  Er5 Er 0.36071 0.63929 0.55071 1.00000
  Er6 Er 0.63929 0.36071 0.44929 1.00000
  Tm1 Tm 0.14019 0.85981 0.69981 1.00000
  Tm2 Tm 0.85981 0.14019 0.30019 1.00000
  C1 C 0.74945 0.25055 0.87429 1.00000
  C2 C 0.25055 0.74945 0.12571 1.00000
  C3 C 0.24970 0.75030 0.62492 1.00000
  C4 C 0.75030 0.24970 0.37507 1.00000
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