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Pm8Sm3Ho4

Alexandria ALEX

Alex-ID: agm003385604 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Sm3Ho4
Alex-ID
agm003385604
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.28
ų
Cell a
6.8902
Å
Cell b
9.3222
Å
Cell c
9.3222
Å
α angle
81.73
°
β angle
112.47
°
γ angle
112.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm3Ho4
Pm
8.00 · 53.3%
Sm
3.00 · 20.0%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3433
eV/atom
Formation energy
0.3395
eV/atom
Corrected total energy
-65.3969
eV
Raw total energy
-65.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

PmSm2 Pm3SmHo4 Pm

Computed at

2022-03-13 10:58:55.562684

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: agm003385604).

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 agm003385604
data_agm003385604
_cell_length_a     6.89018
_cell_length_b     9.32223
_cell_length_c     9.32223
_cell_angle_alpha  81.73021
_cell_angle_beta   112.47444
_cell_angle_gamma  112.47444
_cell_volume       511.28099
_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 0.77327 0.29593 0.29593 1.00000
  Pm2 Pm 0.00000 0.70447 0.29553 1.00000
  Pm3 Pm 0.21063 0.24602 0.24602 1.00000
  Pm4 Pm 0.50000 0.75286 0.24714 1.00000
  Pm5 Pm 0.50000 0.24714 0.75286 1.00000
  Pm6 Pm 0.78937 0.75398 0.75398 1.00000
  Pm7 Pm 0.00000 0.29553 0.70447 1.00000
  Pm8 Pm 0.22673 0.70407 0.70407 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
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