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Pm3Y8Ho3

Alexandria ALEX

Alex-ID: agm005690832 · Space group: Immm (#71)

Basic Information

Formula
Pm3Y8Ho3
Alex-ID
agm005690832
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.75
ų
Cell a
5.6777
Å
Cell b
9.6964
Å
Cell c
9.6964
Å
α angle
101.83
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y8Ho3
Pm
3.00 · 21.4%
Y
8.00 · 57.1%
Ho
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-78.0897
eV
Raw total energy
-78.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.6736
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Y5Ho PmY2 PmHo8

Computed at

2023-06-30 23:20:39.236661

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: agm005690832).

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 agm005690832
data_agm005690832
_cell_length_a     5.67765
_cell_length_b     9.69638
_cell_length_c     9.69638
_cell_angle_alpha  101.82844
_cell_angle_beta   72.97869
_cell_angle_gamma  72.97870
_cell_volume       462.74890
_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 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.81889 0.18111 1.00000
  Pm3 Pm 0.00000 0.18111 0.81889 1.00000
  Y1 Y 0.65919 0.11983 0.56161 1.00000
  Y2 Y 0.34081 0.88017 0.43839 1.00000
  Y3 Y 0.65919 0.56161 0.11983 1.00000
  Y4 Y 0.34081 0.43839 0.88017 1.00000
  Y5 Y 0.84187 0.76101 0.55542 1.00000
  Y6 Y 0.15813 0.23899 0.44458 1.00000
  Y7 Y 0.84187 0.55542 0.76101 1.00000
  Y8 Y 0.15813 0.44458 0.23899 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.79664 0.20344 0.20344 1.00000
  Ho3 Ho 0.20336 0.79656 0.79656 1.00000
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