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U2Cu4As5

Alexandria ALEX

Alex-ID: agm005236351 · Space group: I4/mmm (#139)

Basic Information

Formula
U2Cu4As5
Alex-ID
agm005236351
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.41
ų
Cell a
12.5130
Å
Cell b
12.5130
Å
Cell c
12.5130
Å
α angle
161.64
°
β angle
161.64
°
γ angle
26.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Cu4As5
U
2.00 · 18.2%
Cu
4.00 · 36.4%
As
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.3442
eV/atom
Corrected total energy
-66.2501
eV
Raw total energy
-66.2501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.5864
Total magnetisation
3.9186
μB

Additional Information

Prototype ID

A2B4C5_1793_spg139

Decomposition

UAs2 As Cu

Computed at

2024-02-22 18:48:59

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: agm005236351).

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 agm005236351
data_agm005236351
_cell_length_a     12.51304
_cell_length_b     12.51304
_cell_length_c     12.51304
_cell_angle_alpha  161.63579
_cell_angle_beta   161.63579
_cell_angle_gamma  26.08457
_cell_volume       194.40895
_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 0.15797 0.15797 0.00000 1.00000
  U2 U 0.84203 0.84203 0.00000 1.00000
  Cu1 Cu 0.55794 0.05794 0.50000 1.00000
  Cu2 Cu 0.44206 0.94206 0.50000 1.00000
  Cu3 Cu 0.94206 0.44206 0.50000 1.00000
  Cu4 Cu 0.05794 0.55794 0.50000 1.00000
  As1 As 0.62415 0.62415 0.00000 1.00000
  As2 As 0.37585 0.37585 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.75000 0.25000 0.50000 1.00000
  As5 As 0.25000 0.75000 0.50000 1.00000
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