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Er5TmSc4

Alexandria ALEX

Alex-ID: agm006110130 · Space group: C2/m (#12)

Basic Information

Formula
Er5TmSc4
Alex-ID
agm006110130
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.61
ų
Cell a
3.4273
Å
Cell b
9.7931
Å
Cell c
8.7873
Å
α angle
83.97
°
β angle
101.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5TmSc4
Er
5.00 · 50.0%
Tm
1.00 · 10.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1540
eV/atom
Corrected total energy
-51.0718
eV
Raw total energy
-51.0718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.6446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_162_spg12

Decomposition

Er5Tm Sc

Computed at

2023-10-18 02:22:26

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: agm006110130).

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 agm006110130
data_agm006110130
_cell_length_a     3.42729
_cell_length_b     9.79306
_cell_length_c     8.78734
_cell_angle_alpha  83.97019
_cell_angle_beta   101.24538
_cell_angle_gamma  90.00002
_cell_volume       287.60918
_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 0.18983 0.40347 0.37967 1.00000
  Er2 Er 0.14052 0.76805 0.28105 1.00000
  Er3 Er 0.85948 0.23195 0.71895 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.81017 0.59653 0.62033 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.68460 0.08690 0.36921 1.00000
  Sc2 Sc 0.04967 0.23377 0.09935 1.00000
  Sc3 Sc 0.31540 0.91310 0.63079 1.00000
  Sc4 Sc 0.95033 0.76623 0.90065 1.00000
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