Navigation

HEAS Data Platform · Materials Science Database

Pr2Tm(Zn4Ni)3

Alexandria ALEX

Alex-ID: agm004501940 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Tm(Zn4Ni)3
Alex-ID
agm004501940
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.92
ų
Cell a
9.2885
Å
Cell b
9.2885
Å
Cell c
9.2885
Å
α angle
45.39
°
β angle
45.39
°
γ angle
45.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm(Zn4Ni)3
Pr
2.00 · 11.1%
Tm
1.00 · 5.6%
Zn
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.4173
eV/atom
Formation energy
0.0791
eV/atom
Corrected total energy
-45.3065
eV
Raw total energy
-45.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

PrZn9Ni2 TmZn3Ni2 PrZn4Ni PrZn4

Computed at

2022-06-20 16:10:23.829096

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: agm004501940).

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 agm004501940
data_agm004501940
_cell_length_a     9.28850
_cell_length_b     9.28850
_cell_length_c     9.28850
_cell_angle_alpha  45.38661
_cell_angle_beta   45.38661
_cell_angle_gamma  45.38661
_cell_volume       369.92394
_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
  Pr1 Pr 0.62583 0.62583 0.62583 1.00000
  Pr2 Pr 0.37417 0.37417 0.37417 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.24547 0.24547 0.84455 1.00000
  Zn2 Zn 0.85393 0.85393 0.49377 1.00000
  Zn3 Zn 0.49377 0.85393 0.85393 1.00000
  Zn4 Zn 0.84455 0.24547 0.24547 1.00000
  Zn5 Zn 0.85393 0.49377 0.85393 1.00000
  Zn6 Zn 0.24547 0.84455 0.24547 1.00000
  Zn7 Zn 0.75453 0.75453 0.15545 1.00000
  Zn8 Zn 0.14607 0.14607 0.50623 1.00000
  Zn9 Zn 0.50623 0.14607 0.14607 1.00000
  Zn10 Zn 0.15545 0.75453 0.75453 1.00000
  Zn11 Zn 0.14607 0.50623 0.14607 1.00000
  Zn12 Zn 0.75453 0.15545 0.75453 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Get direct link