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PaZn11Cr

Alexandria ALEX

Alex-ID: agm005702792 · Space group: C2/m (#12)

Basic Information

Formula
PaZn11Cr
Alex-ID
agm005702792
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.31
ų
Cell a
5.2084
Å
Cell b
6.8049
Å
Cell c
6.8321
Å
α angle
81.49
°
β angle
67.59
°
γ angle
67.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn11Cr
Pa
1.00 · 7.7%
Zn
11.00 · 84.6%
Cr
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-33.5016
eV
Raw total energy
-33.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.5943
Total magnetisation
2.5028
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pa2Zn17 Zn Cr

Computed at

2023-06-29 14:35:35.324490

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: agm005702792).

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 agm005702792
data_agm005702792
_cell_length_a     5.20841
_cell_length_b     6.80494
_cell_length_c     6.83211
_cell_angle_alpha  81.48914
_cell_angle_beta   67.59375
_cell_angle_gamma  67.15319
_cell_volume       206.30557
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.28477 0.21596 0.21691 1.00000
  Zn2 Zn 0.71523 0.78404 0.78309 1.00000
  Zn3 Zn 0.49831 0.78404 0.21691 1.00000
  Zn4 Zn 0.50169 0.21596 0.78309 1.00000
  Zn5 Zn 0.36615 0.64528 0.65122 1.00000
  Zn6 Zn 0.63385 0.35472 0.34878 1.00000
  Zn7 Zn 0.98263 0.35472 0.65122 1.00000
  Zn8 Zn 0.01737 0.64528 0.34878 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
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