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Pm3Y2Zn7

Alexandria ALEX

Alex-ID: agm101528906 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Y2Zn7
Alex-ID
agm101528906
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.27
ų
Cell a
9.5402
Å
Cell b
9.5402
Å
Cell c
9.5402
Å
α angle
36.00
°
β angle
36.00
°
γ angle
36.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y2Zn7
Pm
3.00 · 25.0%
Y
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.2357
eV/atom
Corrected total energy
-38.9537
eV
Raw total energy
-38.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1213
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

YZn2 PmZn

Computed at

2025-05-17 17:57:25

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: agm101528906).

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 agm101528906
data_agm101528906
_cell_length_a     9.54024
_cell_length_b     9.54024
_cell_length_c     9.54024
_cell_angle_alpha  35.99577
_cell_angle_beta   35.99577
_cell_angle_gamma  35.99577
_cell_volume       268.26801
_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 0.86564 0.86564 0.86564 1.00000
  Pm3 Pm 0.13436 0.13436 0.13436 1.00000
  Y1 Y 0.66614 0.66614 0.66614 1.00000
  Y2 Y 0.33386 0.33386 0.33386 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.40143 0.40143 0.91940 1.00000
  Zn3 Zn 0.91940 0.40143 0.40143 1.00000
  Zn4 Zn 0.40143 0.91940 0.40143 1.00000
  Zn5 Zn 0.59857 0.59857 0.08060 1.00000
  Zn6 Zn 0.59857 0.08060 0.59857 1.00000
  Zn7 Zn 0.08060 0.59857 0.59857 1.00000
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