Navigation

HEAS Data Platform · Materials Science Database

Er2(TmSc)5

Alexandria ALEX

Alex-ID: agm003374487 · Space group: C2/m (#12)

Basic Information

Formula
Er2(TmSc)5
Alex-ID
agm003374487
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.52
ų
Cell a
4.7930
Å
Cell b
7.5923
Å
Cell c
10.7590
Å
α angle
115.03
°
β angle
90.00
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(TmSc)5
Er
2.00 · 16.7%
Tm
5.00 · 41.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0503
eV/atom
Corrected total energy
-62.5375
eV
Raw total energy
-62.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
18.2893
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm5 ErTm2 Sc

Computed at

2022-02-08 21:57:25.924697

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: agm003374487).

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 agm003374487
data_agm003374487
_cell_length_a     4.79302
_cell_length_b     7.59225
_cell_length_c     10.75902
_cell_angle_alpha  115.03374
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40021
_cell_volume       332.51615
_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 0.08351 0.16701 0.74655 1.00000
  Er2 Er 0.91649 0.83299 0.25345 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66505 0.33009 0.99963 1.00000
  Tm3 Tm 0.58720 0.17439 0.25190 1.00000
  Tm4 Tm 0.41280 0.82561 0.74810 1.00000
  Tm5 Tm 0.33495 0.66991 0.00037 1.00000
  Sc1 Sc 0.17045 0.34090 0.50126 1.00000
  Sc2 Sc 0.75035 0.50070 0.74688 1.00000
  Sc3 Sc 0.24965 0.49930 0.25312 1.00000
  Sc4 Sc 0.82955 0.65910 0.49874 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link