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PmHo2Sb3

Alexandria ALEX

Alex-ID: agm020597366 · Space group: C2/m (#12)

Basic Information

Formula
PmHo2Sb3
Alex-ID
agm020597366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.93
ų
Cell a
7.6417
Å
Cell b
7.6417
Å
Cell c
7.6347
Å
α angle
80.40
°
β angle
80.40
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo2Sb3
Pm
2.00 · 16.7%
Ho
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.1343
eV/atom
Corrected total energy
-66.1614
eV
Raw total energy
-66.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3230
eV
DOS at Fermi level
2.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

HoSb PmSb

Computed at

2024-11-08 20:34:50.900912

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: agm020597366).

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 agm020597366
data_agm020597366
_cell_length_a     7.64169
_cell_length_b     7.64169
_cell_length_c     7.63466
_cell_angle_alpha  80.39830
_cell_angle_beta   80.39830
_cell_angle_gamma  120.01303
_cell_volume       363.92517
_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 0.33400 0.66600 0.50000 1.00000
  Pm2 Pm 0.66600 0.33400 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.16874 0.83126 0.00000 1.00000
  Ho4 Ho 0.83126 0.16874 0.00000 1.00000
  Sb1 Sb 0.24290 0.24290 0.75673 1.00000
  Sb2 Sb 0.75710 0.75710 0.24327 1.00000
  Sb3 Sb 0.91530 0.58633 0.75485 1.00000
  Sb4 Sb 0.58633 0.91530 0.75485 1.00000
  Sb5 Sb 0.41367 0.08470 0.24515 1.00000
  Sb6 Sb 0.08470 0.41367 0.24515 1.00000
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