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HEAS Data Platform · Materials Science Database

PmYZn17

Alexandria ALEX

Alex-ID: agm024550223 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
PmYZn17
Alex-ID
agm024550223
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
308.58
ų
Cell a
6.8081
Å
Cell b
6.8081
Å
Cell c
6.8081
Å
α angle
82.75
°
β angle
82.75
°
γ angle
82.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYZn17
Pm
1.00 · 5.3%
Y
1.00 · 5.3%
Zn
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-37.5454
eV
Raw total energy
-37.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Pm2Zn17 Y2Zn17

Computed at

2024-12-04 18:08:52

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: agm024550223).

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 agm024550223
data_agm024550223
_cell_length_a     6.80813
_cell_length_b     6.80813
_cell_length_c     6.80813
_cell_angle_alpha  82.75023
_cell_angle_beta   82.75023
_cell_angle_gamma  82.75023
_cell_volume       308.57954
_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 0.33558 0.33558 0.33558 1.00000
  Y1 Y 0.66489 0.66489 0.66489 1.00000
  Zn1 Zn 0.70520 0.99923 0.29600 1.00000
  Zn2 Zn 0.29600 0.70520 0.99923 1.00000
  Zn3 Zn 0.99923 0.29600 0.70520 1.00000
  Zn4 Zn 0.70520 0.29600 0.99923 1.00000
  Zn5 Zn 0.99923 0.70520 0.29600 1.00000
  Zn6 Zn 0.29600 0.99923 0.70520 1.00000
  Zn7 Zn 0.64909 0.16035 0.64909 1.00000
  Zn8 Zn 0.64909 0.64909 0.16035 1.00000
  Zn9 Zn 0.16035 0.64909 0.64909 1.00000
  Zn10 Zn 0.35281 0.83630 0.35281 1.00000
  Zn11 Zn 0.35281 0.35281 0.83630 1.00000
  Zn12 Zn 0.83630 0.35281 0.35281 1.00000
  Zn13 Zn 0.00111 0.49924 0.00111 1.00000
  Zn14 Zn 0.00111 0.00111 0.49924 1.00000
  Zn15 Zn 0.49924 0.00111 0.00111 1.00000
  Zn16 Zn 0.09825 0.09825 0.09825 1.00000
  Zn17 Zn 0.89975 0.89975 0.89975 1.00000
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