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Zr2UPaAs4

Alexandria ALEX

Alex-ID: agm004862373 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2UPaAs4
Alex-ID
agm004862373
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
178.19
ų
Cell a
3.9777
Å
Cell b
6.8720
Å
Cell c
6.9139
Å
α angle
70.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2UPaAs4
Zr
2.00 · 25.0%
U
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.0321
eV/atom
Corrected total energy
-64.7383
eV
Raw total energy
-64.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.9386
Total magnetisation
2.6231
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

ZrPaAs2 ZrUAs2

Computed at

2022-07-13 08:23:53.508111

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: agm004862373).

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 agm004862373
data_agm004862373
_cell_length_a     3.97774
_cell_length_b     6.87200
_cell_length_c     6.91392
_cell_angle_alpha  70.53719
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       178.19270
_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
  Zr1 Zr 0.00000 0.00000 1.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.49999 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.76363 0.74469 1.00000
  As2 As 1.00000 0.23637 0.25531 1.00000
  As3 As 0.50000 0.76309 0.24617 1.00000
  As4 As 0.50000 0.23691 0.75383 1.00000
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