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Ca3Zr(PaAs3)2

Alexandria ALEX

Alex-ID: agm004648256 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Zr(PaAs3)2
Alex-ID
agm004648256
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.53
ų
Cell a
7.1067
Å
Cell b
7.1067
Å
Cell c
7.2255
Å
α angle
99.44
°
β angle
99.44
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zr(PaAs3)2
Ca
3.00 · 25.0%
Zr
1.00 · 8.3%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.1698
eV/atom
Corrected total energy
-75.4859
eV
Raw total energy
-75.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
8.6562
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ca2PaAs3 CaZr3(PaAs3)2

Computed at

2022-06-26 15:22:50.284379

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: agm004648256).

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 agm004648256
data_agm004648256
_cell_length_a     7.10670
_cell_length_b     7.10670
_cell_length_c     7.22554
_cell_angle_alpha  99.44462
_cell_angle_beta   99.44462
_cell_angle_gamma  120.00139
_cell_volume       298.52728
_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 0.16783 0.83217 0.50000 1.00000
  Ca2 Ca 0.83217 0.16783 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33349 0.66651 0.00000 1.00000
  Pa2 Pa 0.66651 0.33349 0.00000 1.00000
  As1 As 0.92313 0.59458 0.76906 1.00000
  As2 As 0.74911 0.74911 0.23230 1.00000
  As3 As 0.07687 0.40542 0.23094 1.00000
  As4 As 0.59458 0.92313 0.76906 1.00000
  As5 As 0.25089 0.25089 0.76770 1.00000
  As6 As 0.40542 0.07687 0.23094 1.00000
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