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HEAS Data Platform · Materials Science Database

SmHo3ErTm

Alexandria ALEX

Alex-ID: agm022320702 · Space group: Cmcm (#63)

Basic Information

Formula
SmHo3ErTm
Alex-ID
agm022320702
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.35
ų
Cell a
9.3701
Å
Cell b
9.3701
Å
Cell c
11.4453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3ErTm
Sm
2.00 · 16.7%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-55.0010
eV
Raw total energy
-55.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Er2Tm Sm3(Ho2Er)2 Sm2Ho7 ErTm2

Computed at

2025-01-25 05:47:09

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: agm022320702).

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 agm022320702
data_agm022320702
_cell_length_a     9.37008
_cell_length_b     9.37008
_cell_length_c     11.44526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.25059
_cell_volume       372.35453
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33270 0.66730 0.99969 1.00000
  Ho2 Ho 0.66730 0.33270 0.00031 1.00000
  Ho3 Ho 0.66730 0.33270 0.49969 1.00000
  Ho4 Ho 0.33270 0.66730 0.50031 1.00000
  Ho5 Ho 0.88827 0.11173 0.25000 1.00000
  Ho6 Ho 0.11173 0.88827 0.75000 1.00000
  Er1 Er 0.22234 0.77766 0.25000 1.00000
  Er2 Er 0.77766 0.22234 0.75000 1.00000
  Tm1 Tm 0.55647 0.44353 0.25000 1.00000
  Tm2 Tm 0.44353 0.55647 0.75000 1.00000
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