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CaU2PaAs4

Alexandria ALEX

Alex-ID: agm004862364 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaU2PaAs4
Alex-ID
agm004862364
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.00
ų
Cell a
4.0922
Å
Cell b
7.2357
Å
Cell c
7.0757
Å
α angle
70.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU2PaAs4
Ca
1.00 · 12.5%
U
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.9239
eV/atom
Corrected total energy
-60.0660
eV
Raw total energy
-60.0660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.5971
Total magnetisation
5.6328
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ca2PaAs3 UAs UPa3As4

Computed at

2022-07-18 01:14:01.210092

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: agm004862364).

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 agm004862364
data_agm004862364
_cell_length_a     4.09215
_cell_length_b     7.23567
_cell_length_c     7.07568
_cell_angle_alpha  70.92597
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       198.00465
_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 0.50000 0.50000 1.00000 1.00000
  U1 U 0.00000 0.00000 1.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.75554 0.74207 1.00000
  As2 As 1.00000 0.24447 0.25792 1.00000
  As3 As 0.50000 0.75097 0.25257 1.00000
  As4 As 0.50000 0.24903 0.74743 1.00000
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