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Ac2Pr5Ho3

Alexandria ALEX

Alex-ID: agm005607778 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Pr5Ho3
Alex-ID
agm005607778
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
758.10
ų
Cell a
11.5727
Å
Cell b
10.3351
Å
Cell c
11.9738
Å
α angle
132.23
°
β angle
134.28
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5Ho3
Ac
4.00 · 20.0%
Pr
10.00 · 50.0%
Ho
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
0.2051
eV/atom
Corrected total energy
-87.6413
eV
Raw total energy
-87.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
34.4586
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pr2Ho7 Ac Pr

Computed at

2023-06-25 06:07:44.778234

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: agm005607778).

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 agm005607778
data_agm005607778
_cell_length_a     11.57274
_cell_length_b     10.33508
_cell_length_c     11.97376
_cell_angle_alpha  132.23360
_cell_angle_beta   134.27539
_cell_angle_gamma  60.14285
_cell_volume       758.10339
_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 0.81543 0.97370 0.74679 1.00000
  Ac2 Ac 0.18457 0.02630 0.25321 1.00000
  Ac3 Ac 0.43137 0.77310 0.74679 1.00000
  Ac4 Ac 0.56863 0.22690 0.25321 1.00000
  Pr1 Pr 0.25272 0.50272 0.00544 1.00000
  Pr2 Pr 0.74728 0.49728 0.99456 1.00000
  Pr3 Pr 0.99289 0.74289 0.48579 1.00000
  Pr4 Pr 0.52870 0.27870 0.55741 1.00000
  Pr5 Pr 0.00711 0.25711 0.51421 1.00000
  Pr6 Pr 0.47130 0.72130 0.44259 1.00000
  Pr7 Pr 0.81643 0.58733 0.75727 1.00000
  Pr8 Pr 0.18357 0.41267 0.24273 1.00000
  Pr9 Pr 0.44084 0.16994 0.75727 1.00000
  Pr10 Pr 0.55916 0.83006 0.24273 1.00000
  Ho1 Ho 0.22957 0.97957 0.95914 1.00000
  Ho2 Ho 0.77043 0.02043 0.04086 1.00000
  Ho3 Ho 0.71224 0.46211 0.25209 1.00000
  Ho4 Ho 0.28776 0.53789 0.74791 1.00000
  Ho5 Ho 0.03985 0.78998 0.25209 1.00000
  Ho6 Ho 0.96015 0.21002 0.74791 1.00000
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