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Er3TlPt

Alexandria ALEX

Alex-ID: agm005777699 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er3TlPt
Alex-ID
agm005777699
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
285.71
ų
Cell a
3.7673
Å
Cell b
7.9602
Å
Cell c
9.8060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TlPt
Er
6.00 · 60.0%
Tl
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.5772
eV/atom
Corrected total energy
-50.0582
eV
Raw total energy
-50.0582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.4983
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4958_spg63

Decomposition

Er12TlPt7 Er4TlPt Er5Tl4

Computed at

2023-07-03 18:22:22.755169

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: agm005777699).

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 agm005777699
data_agm005777699
_cell_length_a     3.76729
_cell_length_b     7.96022
_cell_length_c     9.80599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68787
_cell_volume       285.71479
_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 0.66168 0.32335 0.93057 1.00000
  Er2 Er 0.66168 0.32335 0.56943 1.00000
  Er3 Er 0.33832 0.67665 0.06943 1.00000
  Er4 Er 0.87482 0.74963 0.75000 1.00000
  Er5 Er 0.12518 0.25037 0.25000 1.00000
  Er6 Er 0.33832 0.67665 0.43057 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75512 0.51024 0.25000 1.00000
  Pt2 Pt 0.24488 0.48976 0.75000 1.00000
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