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ErZrPt

Alexandria ALEX

Alex-ID: agm005677227 · Space group: P-62m (#189)

Basic Information

Formula
ErZrPt
Alex-ID
agm005677227
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
408.37
ų
Cell a
7.1029
Å
Cell b
8.5011
Å
Cell c
8.5011
Å
α angle
66.75
°
β angle
65.31
°
γ angle
65.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZrPt
Er
6.00 · 33.3%
Zr
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.8420
eV/atom
Corrected total energy
-130.3507
eV
Raw total energy
-130.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Zr ErPt

Computed at

2023-06-18 15:53:09.826896

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: agm005677227).

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 agm005677227
data_agm005677227
_cell_length_a     7.10288
_cell_length_b     8.50114
_cell_length_c     8.50114
_cell_angle_alpha  66.74714
_cell_angle_beta   65.30672
_cell_angle_gamma  65.30672
_cell_volume       408.37049
_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 0.16672 0.04323 0.54323 1.00000
  Er2 Er 0.75318 0.95677 0.45677 1.00000
  Er3 Er 0.33976 0.75005 0.25005 1.00000
  Er4 Er 0.33985 0.24995 0.74995 1.00000
  Er5 Er 0.75334 0.45665 0.95665 1.00000
  Er6 Er 0.16664 0.54335 0.04335 1.00000
  Zr1 Zr 0.00797 1.00000 0.00000 1.00000
  Zr2 Zr 0.00797 0.50000 0.50000 1.00000
  Zr3 Zr 0.75327 0.37281 0.37262 1.00000
  Zr4 Zr 0.49870 0.62719 0.62738 1.00000
  Zr5 Zr 0.49870 0.12738 0.12719 1.00000
  Zr6 Zr 0.75327 0.87262 0.87281 1.00000
  Pt1 Pt 0.75369 0.24983 0.74983 1.00000
  Pt2 Pt 0.75336 0.75017 0.25017 1.00000
  Pt3 Pt 0.08653 0.16679 0.16675 1.00000
  Pt4 Pt 0.42007 0.83321 0.83325 1.00000
  Pt5 Pt 0.42007 0.33325 0.33321 1.00000
  Pt6 Pt 0.08653 0.66675 0.66679 1.00000
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