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HEAS Data Platform · Materials Science Database

Er5Tm2Sc5

Alexandria ALEX

Alex-ID: agm003374486 · Space group: C2/m (#12)

Basic Information

Formula
Er5Tm2Sc5
Alex-ID
agm003374486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.66
ų
Cell a
4.7991
Å
Cell b
7.5977
Å
Cell c
10.7771
Å
α angle
115.05
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm2Sc5
Er
5.00 · 41.7%
Tm
2.00 · 16.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-62.8172
eV
Raw total energy
-62.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
18.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Er2Tm Er5Tm Sc

Computed at

2022-02-16 11:17:38.083083

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: agm003374486).

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 agm003374486
data_agm003374486
_cell_length_a     4.79911
_cell_length_b     7.59765
_cell_length_c     10.77712
_cell_angle_alpha  115.04852
_cell_angle_beta   90.00000
_cell_angle_gamma  108.41084
_cell_volume       333.66430
_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 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.66487 0.32974 0.99949 1.00000
  Er3 Er 0.58714 0.17429 0.25198 1.00000
  Er4 Er 0.41286 0.82571 0.74802 1.00000
  Er5 Er 0.33513 0.67026 0.00051 1.00000
  Tm1 Tm 0.08347 0.16694 0.74659 1.00000
  Tm2 Tm 0.91653 0.83306 0.25341 1.00000
  Sc1 Sc 0.17055 0.34109 0.50144 1.00000
  Sc2 Sc 0.75000 0.49999 0.74655 1.00000
  Sc3 Sc 0.25000 0.50001 0.25345 1.00000
  Sc4 Sc 0.82945 0.65891 0.49856 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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