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Pm3YSb2

Alexandria ALEX

Alex-ID: agm003422151 · Space group: Ibam (#72)

Basic Information

Formula
Pm3YSb2
Alex-ID
agm003422151
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
411.08
ų
Cell a
7.1570
Å
Cell b
7.8866
Å
Cell c
9.0221
Å
α angle
115.92
°
β angle
113.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YSb2
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-65.3506
eV
Raw total energy
-65.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.5339
Total magnetisation
0.7824
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Pm2Y7 Pm3Y2Sb3 Pm5Sb3

Computed at

2022-02-15 19:05:36.316962

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: agm003422151).

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 agm003422151
data_agm003422151
_cell_length_a     7.15695
_cell_length_b     7.88664
_cell_length_c     9.02205
_cell_angle_alpha  115.91745
_cell_angle_beta   113.36808
_cell_angle_gamma  90.00000
_cell_volume       411.08434
_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 0.25000 0.00000 1.00000
  Pm2 Pm 0.50000 0.75000 0.00000 1.00000
  Pm3 Pm 0.78975 0.03975 0.57951 1.00000
  Pm4 Pm 0.21025 0.46025 0.42050 1.00000
  Pm5 Pm 0.21025 0.96025 0.42050 1.00000
  Pm6 Pm 0.78975 0.53975 0.57951 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.53602 0.35535 0.71070 1.00000
  Sb2 Sb 0.82532 0.14465 0.28930 1.00000
  Sb3 Sb 0.17468 0.85535 0.71070 1.00000
  Sb4 Sb 0.46398 0.64465 0.28930 1.00000
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