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Zr3(PaC2)2

Alexandria ALEX

Alex-ID: agm005689545 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(PaC2)2
Alex-ID
agm005689545
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.04
ų
Cell a
3.3532
Å
Cell b
5.7868
Å
Cell c
7.9238
Å
α angle
72.50
°
β angle
77.78
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(PaC2)2
Zr
3.00 · 33.3%
Pa
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-86.9502
eV
Raw total energy
-86.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
6.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Zr6C5 Pa6C5 Pa

Computed at

2023-06-26 19:46:25.666957

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: agm005689545).

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 agm005689545
data_agm005689545
_cell_length_a     3.35319
_cell_length_b     5.78675
_cell_length_c     7.92382
_cell_angle_alpha  72.49656
_cell_angle_beta   77.78448
_cell_angle_gamma  73.15820
_cell_volume       139.03564
_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 0.00000 1.00000
  Zr2 Zr 0.21770 0.38761 0.17699 1.00000
  Zr3 Zr 0.78230 0.61239 0.82301 1.00000
  Pa1 Pa 0.58889 0.22868 0.59354 1.00000
  Pa2 Pa 0.41111 0.77132 0.40646 1.00000
  C1 C 0.81269 0.07641 0.29820 1.00000
  C2 C 0.18731 0.92359 0.70180 1.00000
  C3 C 0.39533 0.30933 0.90001 1.00000
  C4 C 0.60467 0.69067 0.09999 1.00000
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