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Er3Cu7Pt2

Alexandria ALEX

Alex-ID: agm024900224 · Space group: R-3m (#166)

Basic Information

Formula
Er3Cu7Pt2
Alex-ID
agm024900224
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.48
ų
Cell a
9.0267
Å
Cell b
9.0267
Å
Cell c
9.0267
Å
α angle
33.12
°
β angle
33.12
°
γ angle
33.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Cu7Pt2
Er
3.00 · 25.0%
Cu
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-59.2960
eV
Raw total energy
-59.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Er2Cu7 Cu ErPt

Computed at

2025-05-16 01:51:41

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: agm024900224).

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 agm024900224
data_agm024900224
_cell_length_a     9.02671
_cell_length_b     9.02671
_cell_length_c     9.02671
_cell_angle_alpha  33.12294
_cell_angle_beta   33.12294
_cell_angle_gamma  33.12294
_cell_volume       195.48079
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14113 0.14113 0.14113 1.00000
  Er3 Er 0.85887 0.85887 0.85887 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08329 0.58621 0.58621 1.00000
  Cu3 Cu 0.58621 0.58621 0.08329 1.00000
  Cu4 Cu 0.58621 0.08329 0.58621 1.00000
  Cu5 Cu 0.91671 0.41379 0.41379 1.00000
  Cu6 Cu 0.41379 0.91671 0.41379 1.00000
  Cu7 Cu 0.41379 0.41379 0.91671 1.00000
  Pt1 Pt 0.33315 0.33315 0.33315 1.00000
  Pt2 Pt 0.66685 0.66685 0.66685 1.00000
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