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Pm3Ho4Zn

Alexandria ALEX

Alex-ID: agm005992226 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm3Ho4Zn
Alex-ID
agm005992226
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.06
ų
Cell a
3.5717
Å
Cell b
3.5717
Å
Cell c
18.8958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho4Zn
Zn
1.00 · 12.5%
Ho
4.00 · 50.0%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.0732
eV/atom
Corrected total energy
-34.4299
eV
Raw total energy
-34.4299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3435
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pm3Ho5 Ho2Zn Pm

Computed at

2023-10-09 06:14:56.008666

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: agm005992226).

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 agm005992226
data_agm005992226
_cell_length_a     3.57173
_cell_length_b     3.57173
_cell_length_c     18.89581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.05905
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.90693 1.00000
  Ho2 Ho 0.00000 0.00000 0.09307 1.00000
  Ho3 Ho 0.00000 0.00000 0.36482 1.00000
  Ho4 Ho 0.00000 0.00000 0.63518 1.00000
  Pm1 Pm 0.50000 0.50000 0.23013 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.76987 1.00000
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