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ErTm7Sc4

Alexandria ALEX

Alex-ID: agm003668044 · Space group: C2/m (#12)

Basic Information

Formula
ErTm7Sc4
Alex-ID
agm003668044
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.10
ų
Cell a
5.6704
Å
Cell b
8.9109
Å
Cell c
8.1985
Å
α angle
65.88
°
β angle
69.77
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm7Sc4
Er
1.00 · 8.3%
Tm
7.00 · 58.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
0.2635
eV/atom
Corrected total energy
-58.0275
eV
Raw total energy
-58.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.9061
Total magnetisation
0.5284
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

ErTm15 ErTm5 Sc

Computed at

2022-04-20 14:36:37.771177

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: agm003668044).

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 agm003668044
data_agm003668044
_cell_length_a     5.67040
_cell_length_b     8.91088
_cell_length_c     8.19848
_cell_angle_alpha  65.87513
_cell_angle_beta   69.76812
_cell_angle_gamma  71.44752
_cell_volume       347.10070
_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 0.79383 0.88063 0.53171 1.00000
  Tm2 Tm 0.20617 0.11937 0.46829 1.00000
  Tm3 Tm 0.08646 0.55877 0.26831 1.00000
  Tm4 Tm 0.91354 0.44123 0.73169 1.00000
  Tm5 Tm 0.24638 0.71914 0.78810 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.75362 0.28086 0.21190 1.00000
  Sc1 Sc 0.55214 0.29564 0.60008 1.00000
  Sc2 Sc 0.44786 0.70436 0.39992 1.00000
  Sc3 Sc 0.67032 0.65511 0.00426 1.00000
  Sc4 Sc 0.32968 0.34489 0.99574 1.00000
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