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HEAS Data Platform · Materials Science Database

ErTm6Sc

Alexandria ALEX

Alex-ID: agm003770643 · Space group: C2/m (#12)

Basic Information

Formula
ErTm6Sc
Alex-ID
agm003770643
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.44
ų
Cell a
6.5139
Å
Cell b
6.5139
Å
Cell c
9.2774
Å
α angle
110.23
°
β angle
110.23
°
γ angle
121.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm6Sc
Er
1.00 · 12.5%
Tm
6.00 · 75.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
0.2120
eV/atom
Corrected total energy
-36.0272
eV
Raw total energy
-36.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
13.0547
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC6_257_spg12

Decomposition

ErTm15 ErTm5 Sc

Computed at

2022-04-20 06:48:35.090265

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: agm003770643).

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 agm003770643
data_agm003770643
_cell_length_a     6.51390
_cell_length_b     6.51390
_cell_length_c     9.27745
_cell_angle_alpha  110.23071
_cell_angle_beta   110.23071
_cell_angle_gamma  121.28903
_cell_volume       238.44491
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.21944 0.21944 0.75181 1.00000
  Tm2 Tm 0.67041 0.21702 0.24589 1.00000
  Tm3 Tm 0.78056 0.78056 0.24819 1.00000
  Tm4 Tm 0.78298 0.32959 0.75411 1.00000
  Tm5 Tm 0.32959 0.78298 0.75411 1.00000
  Tm6 Tm 0.21702 0.67041 0.24589 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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