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Pm3Y3Ho4

Alexandria ALEX

Alex-ID: agm005686153 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Y3Ho4
Alex-ID
agm005686153
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
328.55
ų
Cell a
3.6930
Å
Cell b
9.4322
Å
Cell c
9.4322
Å
α angle
90.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y3Ho4
Pm
3.00 · 30.0%
Y
3.00 · 30.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-51.1477
eV
Raw total energy
-51.1477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.9675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Pm2Ho7 Pm3Ho5 PmY2

Computed at

2023-06-29 09:12:22.808871

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: agm005686153).

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 agm005686153
data_agm005686153
_cell_length_a     3.69300
_cell_length_b     9.43223
_cell_length_c     9.43222
_cell_angle_alpha  90.24410
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.55143
_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 0.82717 0.17283 1.00000
  Pm2 Pm 0.50000 0.32642 0.32682 1.00000
  Pm3 Pm 0.50000 0.67318 0.67358 1.00000
  Y1 Y 0.00000 0.49585 0.99840 1.00000
  Y2 Y 0.00000 0.00160 0.50415 1.00000
  Y3 Y 0.50000 0.17358 0.82642 1.00000
  Ho1 Ho 0.00000 0.62590 0.37410 1.00000
  Ho2 Ho 0.00000 0.37455 0.62545 1.00000
  Ho3 Ho 0.00000 0.87574 0.87397 1.00000
  Ho4 Ho 0.00000 0.12603 0.12426 1.00000
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