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LaScCuPt2

Alexandria ALEX

Alex-ID: agm005017904 · Space group: I-4m2 (#119)

Basic Information

Formula
LaScCuPt2
Alex-ID
agm005017904
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
103.18
ų
Cell a
4.0131
Å
Cell b
4.0131
Å
Cell c
7.0072
Å
α angle
106.64
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScCuPt2
La
1.00 · 20.0%
Sc
1.00 · 20.0%
Cu
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.8920
eV/atom
Corrected total energy
-32.0548
eV
Raw total energy
-32.0548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LaPt ScPt Cu

Computed at

2022-07-05 02:06:23.216211

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: agm005017904).

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 agm005017904
data_agm005017904
_cell_length_a     4.01311
_cell_length_b     4.01311
_cell_length_c     7.00723
_cell_angle_alpha  106.63986
_cell_angle_beta   106.63986
_cell_angle_gamma  90.00000
_cell_volume       103.18399
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.60821 0.60821 0.21641 1.00000
  Pt2 Pt 0.39179 0.39179 0.78359 1.00000
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