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Ac(PrHo2)3

Alexandria ALEX

Alex-ID: agm003577656 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac(PrHo2)3
Alex-ID
agm003577656
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
685.46
ų
Cell a
9.0335
Å
Cell b
9.2154
Å
Cell c
9.2154
Å
α angle
116.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PrHo2)3
Ac
2.00 · 10.0%
Pr
6.00 · 30.0%
Ho
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-89.1312
eV
Raw total energy
-89.1312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
24.1345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_402_spg36

Decomposition

Pr2Ho7 Ac Pr

Computed at

2022-04-01 04:03:59.258236

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: agm003577656).

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 agm003577656
data_agm003577656
_cell_length_a     9.03345
_cell_length_b     9.21541
_cell_length_c     9.21541
_cell_angle_alpha  116.68290
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       685.45645
_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 0.07866 0.27672 0.72328 1.00000
  Ac2 Ac 0.57866 0.72328 0.27672 1.00000
  Pr1 Pr 0.49126 0.81896 0.69919 1.00000
  Pr2 Pr 0.99126 0.69919 0.81896 1.00000
  Pr3 Pr 0.31567 0.45209 0.54791 1.00000
  Pr4 Pr 0.81567 0.54791 0.45209 1.00000
  Pr5 Pr 0.99126 0.18104 0.30081 1.00000
  Pr6 Pr 0.49126 0.30081 0.18104 1.00000
  Ho1 Ho 0.16441 0.82085 0.52914 1.00000
  Ho2 Ho 0.66441 0.52914 0.82085 1.00000
  Ho3 Ho 0.32269 0.67887 0.97192 1.00000
  Ho4 Ho 0.82269 0.97192 0.67887 1.00000
  Ho5 Ho 0.18097 0.05133 0.94867 1.00000
  Ho6 Ho 0.45336 0.21505 0.78495 1.00000
  Ho7 Ho 0.95336 0.78495 0.21505 1.00000
  Ho8 Ho 0.68097 0.94867 0.05133 1.00000
  Ho9 Ho 0.32269 0.02808 0.32113 1.00000
  Ho10 Ho 0.82269 0.32113 0.02808 1.00000
  Ho11 Ho 0.16441 0.47086 0.17915 1.00000
  Ho12 Ho 0.66441 0.17915 0.47086 1.00000
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