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Zr2PaAs4

Alexandria ALEX

Alex-ID: agm003454658 · Space group: Cmcm (#63)

Basic Information

Formula
Zr2PaAs4
Alex-ID
agm003454658
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
317.77
ų
Cell a
3.9122
Å
Cell b
6.5456
Å
Cell c
13.0032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PaAs4
Zr
4.00 · 28.6%
Pa
2.00 · 14.3%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.9269
eV/atom
Corrected total energy
-103.3627
eV
Raw total energy
-103.3627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

PaAs2 ZrAs

Computed at

2022-02-16 01:49:45.944082

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: agm003454658).

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 agm003454658
data_agm003454658
_cell_length_a     3.91220
_cell_length_b     6.54563
_cell_length_c     13.00315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.38799
_cell_volume       317.76598
_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 0.13413 0.26826 0.44106 1.00000
  Zr2 Zr 0.86587 0.73174 0.94106 1.00000
  Zr3 Zr 0.13413 0.26826 0.05894 1.00000
  Zr4 Zr 0.86587 0.73174 0.55894 1.00000
  Pa1 Pa 0.61221 0.22443 0.75000 1.00000
  Pa2 Pa 0.38779 0.77557 0.25000 1.00000
  As1 As 0.77026 0.54052 0.13050 1.00000
  As2 As 0.77026 0.54052 0.36950 1.00000
  As3 As 0.22974 0.45948 0.86950 1.00000
  As4 As 0.22974 0.45948 0.63050 1.00000
  As5 As 0.94631 0.89261 0.75000 1.00000
  As6 As 0.05369 0.10739 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
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