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Pr2Y5Ho6

Alexandria ALEX

Alex-ID: agm005651964 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Y5Ho6
Alex-ID
agm005651964
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
855.31
ų
Cell a
3.5960
Å
Cell b
11.7022
Å
Cell c
20.3256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y5Ho6
Pr
4.00 · 15.4%
Y
10.00 · 38.5%
Ho
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.1029
eV/atom
Corrected total energy
-136.0339
eV
Raw total energy
-136.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0106
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

YHo8 Y5Ho PrY2

Computed at

2023-06-21 03:20:41.792260

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: agm005651964).

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 agm005651964
data_agm005651964
_cell_length_a     3.59595
_cell_length_b     11.70224
_cell_length_c     20.32555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       855.31348
_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
  Pr1 Pr 0.00000 0.33081 0.28167 1.00000
  Pr2 Pr 0.00000 0.66919 0.71833 1.00000
  Pr3 Pr 0.00000 0.83081 0.21833 1.00000
  Pr4 Pr 0.00000 0.16919 0.78167 1.00000
  Y1 Y 0.50000 0.30068 0.44574 1.00000
  Y2 Y 0.50000 0.69932 0.55426 1.00000
  Y3 Y 0.50000 0.80068 0.05426 1.00000
  Y4 Y 0.50000 0.19932 0.94574 1.00000
  Y5 Y 0.50000 0.59124 0.28063 1.00000
  Y6 Y 0.50000 0.40876 0.71937 1.00000
  Y7 Y 0.50000 0.09124 0.21937 1.00000
  Y8 Y 0.50000 0.90876 0.78063 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.07635 0.36331 1.00000
  Ho2 Ho 0.00000 0.92365 0.63669 1.00000
  Ho3 Ho 0.00000 0.57635 0.13669 1.00000
  Ho4 Ho 0.00000 0.42365 0.86331 1.00000
  Ho5 Ho 0.50000 0.32096 0.12570 1.00000
  Ho6 Ho 0.50000 0.67904 0.87430 1.00000
  Ho7 Ho 0.50000 0.82096 0.37430 1.00000
  Ho8 Ho 0.50000 0.17904 0.62570 1.00000
  Ho9 Ho 0.00000 0.56207 0.42451 1.00000
  Ho10 Ho 0.00000 0.43793 0.57549 1.00000
  Ho11 Ho 0.00000 0.06207 0.07549 1.00000
  Ho12 Ho 0.00000 0.93793 0.92451 1.00000
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