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Sm3Ho4

Alexandria ALEX

Alex-ID: agm012129248 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Ho4
Alex-ID
agm012129248
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.47
ų
Cell a
7.9884
Å
Cell b
7.9884
Å
Cell c
8.7452
Å
α angle
68.51
°
β angle
111.49
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho4
Sm
3.00 · 42.9%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-32.3450
eV
Raw total energy
-32.3450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1_spg2

Decomposition

Sm2Ho7 Sm

Computed at

2025-05-08 16:41:18

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: agm012129248).

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 agm012129248
data_agm012129248
_cell_length_a     7.98839
_cell_length_b     7.98839
_cell_length_c     8.74520
_cell_angle_alpha  68.50940
_cell_angle_beta   111.49060
_cell_angle_gamma  154.27577
_cell_volume       224.47162
_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 0.57186 0.42814 0.71353 1.00000
  Sm3 Sm 0.42814 0.57186 0.28647 1.00000
  Ho1 Ho 0.28565 0.71435 0.85681 1.00000
  Ho2 Ho 0.71435 0.28565 0.14319 1.00000
  Ho3 Ho 0.14472 0.85528 0.42918 1.00000
  Ho4 Ho 0.85528 0.14472 0.57082 1.00000
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