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Er4AlPt2

Alexandria ALEX

Alex-ID: agm013965601 · Space group: C2/m (#12)

Basic Information

Formula
Er4AlPt2
Alex-ID
agm013965601
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.13
ų
Cell a
3.7045
Å
Cell b
7.1487
Å
Cell c
7.4097
Å
α angle
114.54
°
β angle
89.99
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4AlPt2
Er
4.00 · 57.1%
Al
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.8860
eV/atom
Corrected total energy
-40.3748
eV
Raw total energy
-40.3748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Er4AlPt ErAlPt Er2Pt

Computed at

2025-06-07 10:26:25

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: agm013965601).

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 agm013965601
data_agm013965601
_cell_length_a     3.70449
_cell_length_b     7.14868
_cell_length_c     7.40968
_cell_angle_alpha  114.53861
_cell_angle_beta   89.98886
_cell_angle_gamma  105.00142
_cell_volume       171.12814
_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 0.58737 0.17496 0.75440 1.00000
  Er2 Er 0.41263 0.82504 0.24560 1.00000
  Er3 Er 0.31476 0.62874 0.72292 1.00000
  Er4 Er 0.68524 0.37126 0.27708 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.09033 0.18088 0.43964 1.00000
  Pt2 Pt 0.90967 0.81912 0.56036 1.00000
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