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Er3AgPt2

Alexandria ALEX

Alex-ID: agm005706840 · Space group: Cmmm (#65)

Basic Information

Formula
Er3AgPt2
Alex-ID
agm005706840
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.96
ų
Cell a
3.5363
Å
Cell b
4.9532
Å
Cell c
7.7676
Å
α angle
108.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3AgPt2
Er
3.00 · 50.0%
Ag
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.9497
eV/atom
Corrected total energy
-34.4142
eV
Raw total energy
-34.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
4.2319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Er2AgPt ErPt

Computed at

2023-08-07 02:33:35.897153

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: agm005706840).

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 agm005706840
data_agm005706840
_cell_length_a     3.53632
_cell_length_b     4.95321
_cell_length_c     7.76758
_cell_angle_alpha  108.59271
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       128.95687
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.82686 0.65372 1.00000
  Er3 Er 0.50000 0.17314 0.34628 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.33792 0.67585 1.00000
  Pt2 Pt 1.00000 0.66208 0.32415 1.00000
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