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Er3Ta3Pt4

Alexandria ALEX

Alex-ID: agm008742991 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er3Ta3Pt4
Alex-ID
agm008742991
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
199.19
ų
Cell a
7.7411
Å
Cell b
7.7411
Å
Cell c
3.3243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ta3Pt4
Er
3.00 · 30.0%
Ta
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3895
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-79.1272
eV
Raw total energy
-79.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
7.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Ta3Pt ErPt

Computed at

2024-06-24 11:58:04.849457

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: agm008742991).

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 agm008742991
data_agm008742991
_cell_length_a     7.74109
_cell_length_b     7.74109
_cell_length_c     3.32427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.41117
_cell_volume       199.19438
_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 0.99697 0.49386 0.00000 1.00000
  Er2 Er 0.49386 0.99697 0.00000 1.00000
  Er3 Er 0.84114 0.84114 0.50000 1.00000
  Ta1 Ta 0.17801 0.17801 0.50000 1.00000
  Ta2 Ta 0.32125 0.65718 0.50000 1.00000
  Ta3 Ta 0.65718 0.32125 0.50000 1.00000
  Pt1 Pt 0.37140 0.37140 0.00000 1.00000
  Pt2 Pt 0.61822 0.61822 0.00000 1.00000
  Pt3 Pt 0.87676 0.14521 0.00000 1.00000
  Pt4 Pt 0.14521 0.87676 0.00000 1.00000
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