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YPa5Cr3

Alexandria ALEX

Alex-ID: agm072354440 · Space group: P6/mmm (#191)

Basic Information

Formula
YPa5Cr3
Alex-ID
agm072354440
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
198.64
ų
Cell a
5.6631
Å
Cell b
5.6631
Å
Cell c
7.1519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPa5Cr3
Y
1.00 · 11.1%
Pa
5.00 · 55.6%
Cr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
0.2619
eV/atom
Corrected total energy
-80.4693
eV
Raw total energy
-80.4693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9413
Total magnetisation
1.5517
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Y Pa Cr

Computed at

2024-09-24 03:58:14.238638

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: agm072354440).

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 agm072354440
data_agm072354440
_cell_length_a     5.66315
_cell_length_b     5.66315
_cell_length_c     7.15186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.63944
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.66667 0.33333 0.79957 1.00000
  Pa3 Pa 0.33333 0.66667 0.20043 1.00000
  Pa4 Pa 0.33333 0.66667 0.79957 1.00000
  Pa5 Pa 0.66667 0.33333 0.20043 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
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