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U8CrPt4

Alexandria ALEX

Alex-ID: agm097369701 · Space group: Cm (#8)

Basic Information

Formula
U8CrPt4
Alex-ID
agm097369701
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
262.91
ų
Cell a
4.5235
Å
Cell b
8.0064
Å
Cell c
8.0065
Å
α angle
65.80
°
β angle
95.26
°
γ angle
95.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8CrPt4
U
8.00 · 61.5%
Cr
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2528
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-126.9103
eV
Raw total energy
-126.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
27.3980
Total magnetisation
5.5718
μB

Additional Information

Prototype ID

AB4C8_1394_spg1

Decomposition

U Cr UPt

Computed at

2025-06-21 05:02:29

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: agm097369701).

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 agm097369701
data_agm097369701
_cell_length_a     4.52347
_cell_length_b     8.00643
_cell_length_c     8.00652
_cell_angle_alpha  65.80470
_cell_angle_beta   95.26256
_cell_angle_gamma  95.26489
_cell_volume       262.91424
_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
  U1 U 0.88659 0.15892 0.15886 1.00000
  U2 U 0.55313 0.66880 0.20564 1.00000
  U3 U 0.68713 0.64998 0.65003 1.00000
  U4 U 0.55308 0.20559 0.66880 1.00000
  U5 U 0.30010 0.79957 0.39772 1.00000
  U6 U 0.45116 0.28659 0.28657 1.00000
  U7 U 0.29997 0.39768 0.79953 1.00000
  U8 U 0.41443 0.80896 0.80900 1.00000
  Cr1 Cr 0.44434 0.07053 0.07050 1.00000
  Pt1 Pt 0.96815 0.94860 0.94855 1.00000
  Pt2 Pt 0.96383 0.54953 0.02392 1.00000
  Pt3 Pt 0.01428 0.43136 0.43138 1.00000
  Pt4 Pt 0.96382 0.02389 0.54951 1.00000
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