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PmSm3Ho8

Alexandria ALEX

Alex-ID: agm017510596 · Space group: P-31m (#162)

Basic Information

Formula
PmSm3Ho8
Alex-ID
agm017510596
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
381.38
ų
Cell a
6.1848
Å
Cell b
6.1848
Å
Cell c
11.5125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3Ho8
Pm
1.00 · 8.3%
Sm
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-55.5392
eV
Raw total energy
-55.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
14.6488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_7_spg147

Decomposition

Sm2Ho7 Pm(SmHo3)2 Sm

Computed at

2025-02-02 23:24:13

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: agm017510596).

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 agm017510596
data_agm017510596
_cell_length_a     6.18483
_cell_length_b     6.18483
_cell_length_c     11.51246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       381.37613
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33333 0.66667 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.00000 1.00000
  Ho3 Ho 0.33406 0.00000 0.24866 1.00000
  Ho4 Ho 0.00000 0.66594 0.75134 1.00000
  Ho5 Ho 0.66594 0.00000 0.75134 1.00000
  Ho6 Ho 0.66594 0.66594 0.24866 1.00000
  Ho7 Ho 0.00000 0.33406 0.24866 1.00000
  Ho8 Ho 0.33406 0.33406 0.75134 1.00000
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