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AcHoRu

Alexandria ALEX

Alex-ID: agm005668310 · Space group: P2_1/c (#14)

Basic Information

Formula
AcHoRu
Alex-ID
agm005668310
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
373.02
ų
Cell a
7.0648
Å
Cell b
6.7895
Å
Cell c
7.8076
Å
α angle
95.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoRu
Ac
4.00 · 33.3%
Ho
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-74.2821
eV
Raw total energy
-74.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.5783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Ho2Ru Ac3Ru Ho4Ru3

Computed at

2023-06-18 08:58:50.981560

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: agm005668310).

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 agm005668310
data_agm005668310
_cell_length_a     7.06476
_cell_length_b     6.78945
_cell_length_c     7.80757
_cell_angle_alpha  95.08581
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.02232
_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 0.42418 0.23107 0.89230 1.00000
  Ac2 Ac 0.57582 0.76893 0.10770 1.00000
  Ac3 Ac 0.92418 0.26893 0.60770 1.00000
  Ac4 Ac 0.07582 0.73107 0.39230 1.00000
  Ho1 Ho 0.92457 0.23618 0.10897 1.00000
  Ho2 Ho 0.57543 0.73618 0.60897 1.00000
  Ho3 Ho 0.07543 0.76382 0.89103 1.00000
  Ho4 Ho 0.42457 0.26382 0.39103 1.00000
  Ru1 Ru 0.26576 0.50177 0.66584 1.00000
  Ru2 Ru 0.73424 0.49823 0.33416 1.00000
  Ru3 Ru 0.23424 0.00177 0.16584 1.00000
  Ru4 Ru 0.76576 0.99823 0.83416 1.00000
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