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Er3TmSc6

Alexandria ALEX

Alex-ID: agm006019147 · Space group: R3 (#146)

Basic Information

Formula
Er3TmSc6
Alex-ID
agm006019147
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
276.22
ų
Cell a
9.1867
Å
Cell b
9.1867
Å
Cell c
6.5127
Å
α angle
45.15
°
β angle
45.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmSc6
Er
3.00 · 30.0%
Tm
1.00 · 10.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4022
eV/atom
Formation energy
0.3988
eV/atom
Corrected total energy
-52.1611
eV
Raw total energy
-52.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.6411
Total magnetisation
0.0123
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Er2Tm Er5Tm Sc

Computed at

2023-09-21 13:22:19

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: agm006019147).

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 agm006019147
data_agm006019147
_cell_length_a     9.18668
_cell_length_b     9.18668
_cell_length_c     6.51265
_cell_angle_alpha  45.14662
_cell_angle_beta   45.14661
_cell_angle_gamma  60.00001
_cell_volume       276.22095
_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 0.36805 0.36805 0.89584 1.00000
  Er2 Er 0.61296 0.61296 0.16111 1.00000
  Er3 Er 0.11270 0.11270 0.66189 1.00000
  Tm1 Tm 0.86762 0.86762 0.39715 1.00000
  Sc1 Sc 0.92785 0.58483 0.23091 1.00000
  Sc2 Sc 0.25641 0.92785 0.23091 1.00000
  Sc3 Sc 0.58483 0.25641 0.23091 1.00000
  Sc4 Sc 0.08395 0.42836 0.73043 1.00000
  Sc5 Sc 0.75726 0.08395 0.73043 1.00000
  Sc6 Sc 0.42836 0.75726 0.73043 1.00000
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