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Sm3Ho5Er4

Alexandria ALEX

Alex-ID: agm005698768 · Space group: P-1 (#2)

Basic Information

Formula
Sm3Ho5Er4
Alex-ID
agm005698768
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.78
ų
Cell a
7.0856
Å
Cell b
11.1996
Å
Cell c
12.7674
Å
α angle
151.29
°
β angle
56.36
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho5Er4
Sm
3.00 · 25.0%
Ho
5.00 · 41.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-55.0684
eV
Raw total energy
-55.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
15.4302
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm2Ho7

Computed at

2023-06-29 14:08:28.819326

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: agm005698768).

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 agm005698768
data_agm005698768
_cell_length_a     7.08558
_cell_length_b     11.19959
_cell_length_c     12.76737
_cell_angle_alpha  151.28972
_cell_angle_beta   56.35671
_cell_angle_gamma  129.27136
_cell_volume       376.78296
_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 0.58436 0.16782 0.33391 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.41564 0.83218 0.66609 1.00000
  Ho1 Ho 0.33307 0.66771 0.83445 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.74896 0.50096 0.00093 1.00000
  Ho4 Ho 0.25104 0.49904 0.99907 1.00000
  Ho5 Ho 0.66693 0.33229 0.16555 1.00000
  Er1 Er 0.91755 0.83415 0.66779 1.00000
  Er2 Er 0.83301 0.66682 0.83365 1.00000
  Er3 Er 0.16699 0.33318 0.16635 1.00000
  Er4 Er 0.08245 0.16585 0.33221 1.00000
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