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Ca2UPt4

Alexandria ALEX

Alex-ID: agm006065637 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2UPt4
Alex-ID
agm006065637
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.98
ų
Cell a
4.6578
Å
Cell b
4.6578
Å
Cell c
7.8244
Å
α angle
107.32
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2UPt4
Ca
2.00 · 28.6%
U
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-43.6421
eV
Raw total energy
-43.6421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.6564
Total magnetisation
1.5013
μB

Additional Information

Prototype ID

AB2C4_560_spg139

Decomposition

Ca2Pt3 UPt

Computed at

2023-10-19 21:04:07

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: agm006065637).

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 agm006065637
data_agm006065637
_cell_length_a     4.65783
_cell_length_b     4.65783
_cell_length_c     7.82443
_cell_angle_alpha  107.31718
_cell_angle_beta   107.31718
_cell_angle_gamma  89.99713
_cell_volume       153.98118
_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
  Ca1 Ca 0.73721 0.73721 0.47442 1.00000
  Ca2 Ca 0.26279 0.26279 0.52558 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.38938 0.88938 0.77876 1.00000
  Pt2 Pt 0.88938 0.38938 0.77876 1.00000
  Pt3 Pt 0.61062 0.11062 0.22124 1.00000
  Pt4 Pt 0.11062 0.61062 0.22124 1.00000
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