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ErTm2Pt3

Alexandria ALEX

Alex-ID: agm005707811 · Space group: Cmmm (#65)

Basic Information

Formula
ErTm2Pt3
Alex-ID
agm005707811
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.98
ų
Cell a
3.4312
Å
Cell b
4.8988
Å
Cell c
14.6934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm2Pt3
Er
2.00 · 16.7%
Tm
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-1.2561
eV/atom
Corrected total energy
-78.6132
eV
Raw total energy
-78.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1865
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

TmPt ErPt

Computed at

2023-08-17 17:55:24.789108

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: agm005707811).

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 agm005707811
data_agm005707811
_cell_length_a     3.43122
_cell_length_b     4.89878
_cell_length_c     14.69338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.97771
_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 0.99985 0.50000 0.50000 1.00000
  Er2 Er 0.00015 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.66676 1.00000
  Tm2 Tm 0.00000 1.00000 0.33324 1.00000
  Tm3 Tm 1.00000 0.50000 0.16676 1.00000
  Tm4 Tm 1.00000 0.50000 0.83324 1.00000
  Pt1 Pt 0.49990 0.50000 0.66770 1.00000
  Pt2 Pt 0.49971 0.00000 0.50000 1.00000
  Pt3 Pt 0.49990 0.50000 0.33230 1.00000
  Pt4 Pt 0.50010 1.00000 0.16770 1.00000
  Pt5 Pt 0.50029 0.50000 0.00000 1.00000
  Pt6 Pt 0.50010 0.00000 0.83230 1.00000
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