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SmHo2Er5Th

Alexandria ALEX

Alex-ID: agm005166608 · Space group: I4/mcm (#140)

Basic Information

Formula
SmHo2Er5Th
Alex-ID
agm005166608
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
568.83
ų
Cell a
8.7506
Å
Cell b
8.7506
Å
Cell c
9.6680
Å
α angle
116.91
°
β angle
116.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2Er5Th
Sm
2.00 · 11.1%
Ho
4.00 · 22.2%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3303
eV/atom
Formation energy
0.3208
eV/atom
Corrected total energy
-82.4591
eV
Raw total energy
-82.4591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3626
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Sm3(Ho2Er)2 Sm2Ho7 HoEr5 Er2Th

Computed at

2023-01-19 13:52:06.800270

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: agm005166608).

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 agm005166608
data_agm005166608
_cell_length_a     8.75057
_cell_length_b     8.75057
_cell_length_c     9.66799
_cell_angle_alpha  116.90764
_cell_angle_beta   116.90764
_cell_angle_gamma  90.00000
_cell_volume       568.82504
_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 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.11421 0.38579 0.00000 1.00000
  Ho2 Ho 0.61421 0.11421 0.00000 1.00000
  Ho3 Ho 0.38579 0.88579 0.00000 1.00000
  Ho4 Ho 0.88579 0.61421 0.00000 1.00000
  Er1 Er 0.92768 0.42768 0.27129 1.00000
  Er2 Er 0.65639 0.15639 0.72871 1.00000
  Er3 Er 0.07232 0.57232 0.72871 1.00000
  Er4 Er 0.15639 0.07232 0.72871 1.00000
  Er5 Er 0.57232 0.65639 0.72871 1.00000
  Er6 Er 0.84361 0.92768 0.27129 1.00000
  Er7 Er 0.42768 0.34361 0.27129 1.00000
  Er8 Er 0.34361 0.84361 0.27129 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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