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Ac2Pr3Ho4

Alexandria ALEX

Alex-ID: agm005641710 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr3Ho4
Alex-ID
agm005641710
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.59
ų
Cell a
5.2495
Å
Cell b
9.7593
Å
Cell c
8.1968
Å
α angle
125.96
°
β angle
90.00
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Ho4
Ac
2.00 · 22.2%
Pr
3.00 · 33.3%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-40.4821
eV
Raw total energy
-40.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Pr2Ho7 Ac Pr

Computed at

2023-06-28 00:04:49.755942

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: agm005641710).

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 agm005641710
data_agm005641710
_cell_length_a     5.24953
_cell_length_b     9.75928
_cell_length_c     8.19679
_cell_angle_alpha  125.96040
_cell_angle_beta   90.00012
_cell_angle_gamma  105.60173
_cell_volume       320.59252
_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 0.66366 0.32733 0.32579 1.00000
  Ac2 Ac 0.33634 0.67267 0.67421 1.00000
  Pr1 Pr 0.88977 0.77954 0.43797 1.00000
  Pr2 Pr 0.11023 0.22046 0.56203 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77758 0.55516 0.89844 1.00000
  Ho2 Ho 0.22242 0.44484 0.10156 1.00000
  Ho3 Ho 0.44157 0.88313 0.22607 1.00000
  Ho4 Ho 0.55843 0.11687 0.77393 1.00000
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