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Er3Al7Pt4

Alexandria ALEX

Alex-ID: agm005695802 · Space group: C2/m (#12)

Basic Information

Formula
Er3Al7Pt4
Alex-ID
agm005695802
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.17
ų
Cell a
4.2321
Å
Cell b
8.0947
Å
Cell c
8.3403
Å
α angle
70.22
°
β angle
75.30
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al7Pt4
Er
3.00 · 21.4%
Al
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.9998
eV/atom
Corrected total energy
-78.2570
eV
Raw total energy
-78.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
5.7842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Er4(Al8Pt3)3 ErAlPt

Computed at

2023-06-29 15:51:26.923040

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: agm005695802).

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 agm005695802
data_agm005695802
_cell_length_a     4.23211
_cell_length_b     8.09466
_cell_length_c     8.34031
_cell_angle_alpha  70.21555
_cell_angle_beta   75.30258
_cell_angle_gamma  74.84603
_cell_volume       255.17400
_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 0.30652 0.18966 0.19730 1.00000
  Er2 Er 0.69348 0.81034 0.80270 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31787 0.83796 0.52630 1.00000
  Al2 Al 0.49493 0.21486 0.79528 1.00000
  Al3 Al 0.84519 0.38628 0.92334 1.00000
  Al4 Al 0.68213 0.16204 0.47370 1.00000
  Al5 Al 0.15481 0.61372 0.07666 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50507 0.78514 0.20472 1.00000
  Pt1 Pt 0.66102 0.45641 0.22155 1.00000
  Pt2 Pt 0.33898 0.54359 0.77845 1.00000
  Pt3 Pt 0.88318 0.89407 0.33957 1.00000
  Pt4 Pt 0.11682 0.10593 0.66043 1.00000
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