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Sm8Ho2Er3

Alexandria ALEX

Alex-ID: agm010226465 · Space group: P-1 (#2)

Basic Information

Formula
Sm8Ho2Er3
Alex-ID
agm010226465
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
422.82
ų
Cell a
6.2027
Å
Cell b
6.2124
Å
Cell c
11.3266
Å
α angle
89.89
°
β angle
100.59
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ho2Er3
Sm
8.00 · 61.5%
Ho
2.00 · 15.4%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-60.3654
eV
Raw total energy
-60.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5491
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A2B3C8_689_spg12

Decomposition

Sm3(Ho2Er)2 Sm3(HoEr2)2 Sm

Computed at

2024-05-05 16:50:13.765254

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: agm010226465).

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 agm010226465
data_agm010226465
_cell_length_a     6.20267
_cell_length_b     6.21239
_cell_length_c     11.32661
_cell_angle_alpha  89.89346
_cell_angle_beta   100.58800
_cell_angle_gamma  99.60729
_cell_volume       422.81722
_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 0.15446 0.69192 0.11546 1.00000
  Sm2 Sm 0.84554 0.30808 0.88454 1.00000
  Sm3 Sm 0.69261 0.61586 0.27012 1.00000
  Sm4 Sm 0.30739 0.38414 0.72988 1.00000
  Sm5 Sm 0.92242 0.15360 0.19266 1.00000
  Sm6 Sm 0.46087 0.07846 0.34704 1.00000
  Sm7 Sm 0.53913 0.92154 0.65296 1.00000
  Sm8 Sm 0.07758 0.84640 0.80734 1.00000
  Ho1 Ho 0.77039 0.46083 0.57624 1.00000
  Ho2 Ho 0.22961 0.53917 0.42376 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.38604 0.23113 0.03861 1.00000
  Er3 Er 0.61396 0.76887 0.96139 1.00000
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