Navigation

HEAS Data Platform · Materials Science Database

Sm3Ho7Er

Alexandria ALEX

Alex-ID: agm005979724 · Space group: P2/m (#10)

Basic Information

Formula
Sm3Ho7Er
Alex-ID
agm005979724
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
356.57
ų
Cell a
5.4997
Å
Cell b
10.0501
Å
Cell c
8.8353
Å
α angle
106.39
°
β angle
128.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho7Er
Sm
3.00 · 27.3%
Ho
7.00 · 63.6%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
0.1508
eV/atom
Corrected total energy
-49.1243
eV
Raw total energy
-49.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1670
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Sm3(Ho2Er)2 Sm2Ho7 Sm

Computed at

2023-08-14 00:06:12.405187

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: agm005979724).

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 agm005979724
data_agm005979724
_cell_length_a     5.49965
_cell_length_b     10.05013
_cell_length_c     8.83531
_cell_angle_alpha  106.39124
_cell_angle_beta   128.48520
_cell_angle_gamma  89.99211
_cell_volume       356.57420
_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 0.28405 0.00421 0.78427 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.71595 0.99579 0.21573 1.00000
  Ho1 Ho 0.90527 0.82927 0.90508 1.00000
  Ho2 Ho 0.85945 0.71057 0.35959 1.00000
  Ho3 Ho 0.68326 0.36285 0.18342 1.00000
  Ho4 Ho 0.31674 0.63715 0.81658 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.14055 0.28943 0.64041 1.00000
  Ho7 Ho 0.09473 0.17073 0.09492 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
Get direct link