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ErTm2(ScCd)2

Alexandria ALEX

Alex-ID: agm024963950 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErTm2(ScCd)2
Alex-ID
agm024963950
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.55
ų
Cell a
8.2939
Å
Cell b
8.2939
Å
Cell c
8.2939
Å
α angle
36.48
°
β angle
36.48
°
γ angle
36.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2(ScCd)2
Er
1.00 · 14.3%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-29.1268
eV
Raw total energy
-29.1268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2345
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

ErTmCd ErTmCd2 Tm3Cd2 Sc

Computed at

2025-05-28 01:24:23

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: agm024963950).

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 agm024963950
data_agm024963950
_cell_length_a     8.29386
_cell_length_b     8.29386
_cell_length_c     8.29386
_cell_angle_alpha  36.48210
_cell_angle_beta   36.48210
_cell_angle_gamma  36.48210
_cell_volume       180.54783
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.42758 0.42758 0.42758 1.00000
  Tm2 Tm 0.57242 0.57242 0.57242 1.00000
  Sc1 Sc 0.84227 0.84227 0.84227 1.00000
  Sc2 Sc 0.15773 0.15773 0.15773 1.00000
  Cd1 Cd 0.28631 0.28631 0.28631 1.00000
  Cd2 Cd 0.71369 0.71369 0.71369 1.00000
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