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Ac5(Pr3Ho)2

Alexandria ALEX

Alex-ID: agm005667879 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac5(Pr3Ho)2
Alex-ID
agm005667879
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,022.54
ų
Cell a
3.8231
Å
Cell b
12.0961
Å
Cell c
22.1114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(Pr3Ho)2
Ac
10.00 · 38.5%
Pr
12.00 · 46.2%
Ho
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
0.0732
eV/atom
Corrected total energy
-114.9017
eV
Raw total energy
-114.9017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.1746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

Pr2Ho7 Ac Pr

Computed at

2023-06-20 18:00:59.417470

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: agm005667879).

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 agm005667879
data_agm005667879
_cell_length_a     3.82315
_cell_length_b     12.09607
_cell_length_c     22.11136
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1022.54099
_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
  Ac1 Ac 0.50000 0.43547 0.42358 1.00000
  Ac2 Ac 0.50000 0.56453 0.57642 1.00000
  Ac3 Ac 0.50000 0.93547 0.07642 1.00000
  Ac4 Ac 0.50000 0.06453 0.92358 1.00000
  Ac5 Ac 0.50000 0.64627 0.27683 1.00000
  Ac6 Ac 0.50000 0.35373 0.72317 1.00000
  Ac7 Ac 0.50000 0.14627 0.22317 1.00000
  Ac8 Ac 0.50000 0.85373 0.77683 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.16543 0.38127 1.00000
  Pr2 Pr 0.00000 0.83457 0.61873 1.00000
  Pr3 Pr 0.00000 0.66543 0.11873 1.00000
  Pr4 Pr 0.00000 0.33457 0.88127 1.00000
  Pr5 Pr 0.50000 0.41785 0.15338 1.00000
  Pr6 Pr 0.50000 0.58215 0.84662 1.00000
  Pr7 Pr 0.50000 0.91785 0.34662 1.00000
  Pr8 Pr 0.50000 0.08215 0.65338 1.00000
  Pr9 Pr 0.00000 0.72497 0.44374 1.00000
  Pr10 Pr 0.00000 0.27503 0.55626 1.00000
  Pr11 Pr 0.00000 0.22497 0.05626 1.00000
  Pr12 Pr 0.00000 0.77503 0.94374 1.00000
  Ho1 Ho 0.00000 0.38468 0.28390 1.00000
  Ho2 Ho 0.00000 0.61532 0.71610 1.00000
  Ho3 Ho 0.00000 0.88468 0.21610 1.00000
  Ho4 Ho 0.00000 0.11532 0.78390 1.00000
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