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CaDy2PaAs4

Alexandria ALEX

Alex-ID: agm040901547 · Space group: I4/mmm (#139)

Basic Information

Formula
CaDy2PaAs4
Alex-ID
agm040901547
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.67
ų
Cell a
7.1733
Å
Cell b
7.1733
Å
Cell c
7.1733
Å
α angle
132.02
°
β angle
132.02
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy2PaAs4
Ca
1.00 · 12.5%
Dy
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.3460
eV/atom
Corrected total energy
-50.0746
eV
Raw total energy
-50.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.0908
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Dy5PaAs6 Ca2PaAs3 PaAs

Computed at

2025-06-30 19:46:11

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: agm040901547).

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 agm040901547
data_agm040901547
_cell_length_a     7.17333
_cell_length_b     7.17333
_cell_length_c     7.17333
_cell_angle_alpha  132.02344
_cell_angle_beta   132.02344
_cell_angle_gamma  70.19201
_cell_volume       199.66552
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25922 0.25922 0.00000 1.00000
  As4 As 0.74078 0.74078 0.00000 1.00000
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