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PmY3(HoP2)4

Alexandria ALEX

Alex-ID: agm045608477 · Space group: R-3m (#166)

Basic Information

Formula
PmY3(HoP2)4
Alex-ID
agm045608477
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
366.18
ų
Cell a
8.0304
Å
Cell b
8.0304
Å
Cell c
8.0304
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3(HoP2)4
Pm
1.00 · 6.3%
Y
3.00 · 18.8%
Ho
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.6097
eV/atom
Corrected total energy
-111.4886
eV
Raw total energy
-111.4885
eV

Electronic Structure

Indirect band gap
0.0004
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y3HoP4 YHo3P4 PmP

Computed at

2025-03-02 01:41:22

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: agm045608477).

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 agm045608477
data_agm045608477
_cell_length_a     8.03038
_cell_length_b     8.03038
_cell_length_c     8.03038
_cell_angle_alpha  60.00053
_cell_angle_beta   60.00053
_cell_angle_gamma  60.00053
_cell_volume       366.18343
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  P1 P 0.75295 0.24830 0.75295 1.00000
  P2 P 0.75295 0.75295 0.24830 1.00000
  P3 P 0.74936 0.74936 0.74936 1.00000
  P4 P 0.24830 0.75295 0.75295 1.00000
  P5 P 0.75170 0.24705 0.24705 1.00000
  P6 P 0.25064 0.25064 0.25064 1.00000
  P7 P 0.24705 0.24705 0.75170 1.00000
  P8 P 0.24705 0.75170 0.24705 1.00000
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