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Pm3Ho2Zn7

Alexandria ALEX

Alex-ID: agm101484658 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Ho2Zn7
Alex-ID
agm101484658
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.53
ų
Cell a
9.5822
Å
Cell b
9.5822
Å
Cell c
9.5822
Å
α angle
35.53
°
β angle
35.53
°
γ angle
35.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho2Zn7
Pm
3.00 · 25.0%
Ho
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-35.2365
eV
Raw total energy
-35.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

HoZn2 PmZn

Computed at

2025-05-17 17:48:45

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: agm101484658).

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 agm101484658
data_agm101484658
_cell_length_a     9.58221
_cell_length_b     9.58221
_cell_length_c     9.58221
_cell_angle_alpha  35.52912
_cell_angle_beta   35.52912
_cell_angle_gamma  35.52912
_cell_volume       265.52921
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.86499 0.86499 0.86499 1.00000
  Pm3 Pm 0.13501 0.13501 0.13501 1.00000
  Ho1 Ho 0.66652 0.66652 0.66652 1.00000
  Ho2 Ho 0.33348 0.33348 0.33348 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.40349 0.40349 0.91770 1.00000
  Zn3 Zn 0.91770 0.40349 0.40349 1.00000
  Zn4 Zn 0.40349 0.91770 0.40349 1.00000
  Zn5 Zn 0.59651 0.59651 0.08230 1.00000
  Zn6 Zn 0.59651 0.08230 0.59651 1.00000
  Zn7 Zn 0.08230 0.59651 0.59651 1.00000
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