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Zr3(PaCo2)2

Alexandria ALEX

Alex-ID: agm005659635 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(PaCo2)2
Alex-ID
agm005659635
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.17
ų
Cell a
3.7218
Å
Cell b
5.4544
Å
Cell c
8.6279
Å
α angle
97.19
°
β angle
90.00
°
γ angle
109.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(PaCo2)2
Zr
3.00 · 33.3%
Pa
2.00 · 22.2%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-75.5569
eV
Raw total energy
-75.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
6.2232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_339_spg12

Decomposition

Zr2PaCo3 Zr2PaCo2 PaCo

Computed at

2023-06-26 22:18:49.685349

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: agm005659635).

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 agm005659635
data_agm005659635
_cell_length_a     3.72178
_cell_length_b     5.45435
_cell_length_c     8.62792
_cell_angle_alpha  97.18965
_cell_angle_beta   90.00000
_cell_angle_gamma  109.94848
_cell_volume       163.17108
_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 0.36857 0.73714 0.60494 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.63143 0.26286 0.39506 1.00000
  Pa1 Pa 0.32410 0.64821 0.22348 1.00000
  Pa2 Pa 0.67590 0.35179 0.77652 1.00000
  Co1 Co 0.69196 0.38391 0.07428 1.00000
  Co2 Co 0.06308 0.12617 0.63266 1.00000
  Co3 Co 0.93692 0.87383 0.36734 1.00000
  Co4 Co 0.30804 0.61609 0.92572 1.00000
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