Navigation

HEAS Data Platform · Materials Science Database

Er2Zn15Pt2

Alexandria ALEX

Alex-ID: agm003300829 · Space group: R-3m (#166)

Basic Information

Formula
Er2Zn15Pt2
Alex-ID
agm003300829
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.42
ų
Cell a
6.7793
Å
Cell b
6.7793
Å
Cell c
6.7793
Å
α angle
82.61
°
β angle
82.61
°
γ angle
82.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn15Pt2
Er
2.00 · 10.5%
Zn
15.00 · 78.9%
Pt
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3220
eV/atom
Corrected total energy
-46.5938
eV
Raw total energy
-46.5938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Zn11Pt2 Er2Zn17 ErZnPt

Computed at

2022-01-18 05:44:33.788183

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: agm003300829).

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 agm003300829
data_agm003300829
_cell_length_a     6.77933
_cell_length_b     6.77933
_cell_length_c     6.77933
_cell_angle_alpha  82.60911
_cell_angle_beta   82.60911
_cell_angle_gamma  82.60911
_cell_volume       304.42028
_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
  Er1 Er 0.33425 0.33425 0.33425 1.00000
  Er2 Er 0.66575 0.66575 0.66575 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.71180 0.28820 1.00000
  Zn5 Zn 0.71180 0.28820 0.00000 1.00000
  Zn6 Zn 0.28820 0.00000 0.71180 1.00000
  Zn7 Zn 0.28820 0.71180 0.00000 1.00000
  Zn8 Zn 0.71180 0.00000 0.28820 1.00000
  Zn9 Zn 0.00000 0.28820 0.71180 1.00000
  Zn10 Zn 0.15699 0.64605 0.64605 1.00000
  Zn11 Zn 0.64605 0.64605 0.15699 1.00000
  Zn12 Zn 0.64605 0.15699 0.64605 1.00000
  Zn13 Zn 0.84301 0.35395 0.35395 1.00000
  Zn14 Zn 0.35395 0.35395 0.84301 1.00000
  Zn15 Zn 0.35395 0.84301 0.35395 1.00000
  Pt1 Pt 0.11312 0.11312 0.11312 1.00000
  Pt2 Pt 0.88688 0.88688 0.88688 1.00000
Get direct link