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Pm4YHo3Sb8

Alexandria ALEX

Alex-ID: agm044656829 · Space group: R-3m (#166)

Basic Information

Formula
Pm4YHo3Sb8
Alex-ID
agm044656829
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
493.52
ų
Cell a
8.8663
Å
Cell b
8.8663
Å
Cell c
8.8663
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4YHo3Sb8
Pm
4.00 · 25.0%
Y
1.00 · 6.3%
Ho
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.1547
eV/atom
Corrected total energy
-90.6549
eV
Raw total energy
-90.6549
eV

Electronic Structure

Indirect band gap
0.0136
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.4139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YHo3Sb4 PmSb

Computed at

2024-09-04 09:33:03.768008

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: agm044656829).

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 agm044656829
data_agm044656829
_cell_length_a     8.86630
_cell_length_b     8.86630
_cell_length_c     8.86630
_cell_angle_alpha  60.06052
_cell_angle_beta   60.06052
_cell_angle_gamma  60.06052
_cell_volume       493.52348
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24783 0.24783 0.74665 1.00000
  Sb2 Sb 0.24783 0.74665 0.24783 1.00000
  Sb3 Sb 0.25274 0.25274 0.25274 1.00000
  Sb4 Sb 0.74665 0.24783 0.24783 1.00000
  Sb5 Sb 0.25335 0.75217 0.75217 1.00000
  Sb6 Sb 0.74726 0.74726 0.74726 1.00000
  Sb7 Sb 0.75217 0.25335 0.75217 1.00000
  Sb8 Sb 0.75217 0.75217 0.25335 1.00000
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