Navigation

HEAS Data Platform · Materials Science Database

Er2TmScCd4

Alexandria ALEX

Alex-ID: agm034888583 · Space group: R-3m (#166)

Basic Information

Formula
Er2TmScCd4
Alex-ID
agm034888583
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.30
ų
Cell a
8.9854
Å
Cell b
8.9854
Å
Cell c
8.9854
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmScCd4
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-25.9858
eV
Raw total energy
-25.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.3873
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ErCd ErTmCd2 ScCd

Computed at

2025-02-26 02:44:31

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: agm034888583).

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 agm034888583
data_agm034888583
_cell_length_a     8.98542
_cell_length_b     8.98542
_cell_length_c     8.98542
_cell_angle_alpha  33.54341
_cell_angle_beta   33.54341
_cell_angle_gamma  33.54341
_cell_volume       197.29688
_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 0.24905 0.24905 0.24905 1.00000
  Er2 Er 0.75095 0.75095 0.75095 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62329 0.62329 0.62329 1.00000
  Cd2 Cd 0.12623 0.12623 0.12623 1.00000
  Cd3 Cd 0.87377 0.87377 0.87377 1.00000
  Cd4 Cd 0.37671 0.37671 0.37671 1.00000
Get direct link