Navigation

HEAS Data Platform · Materials Science Database

Ac(Ho2Zr)4

Alexandria ALEX

Alex-ID: agm097660465 · Space group: Cm (#8)

Basic Information

Formula
Ac(Ho2Zr)4
Alex-ID
agm097660465
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
375.49
ų
Cell a
3.4066
Å
Cell b
11.1084
Å
Cell c
11.6827
Å
α angle
120.49
°
β angle
81.65
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ho2Zr)4
Ac
1.00 · 7.7%
Ho
8.00 · 61.5%
Zr
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-73.2969
eV
Raw total energy
-73.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ac Ho Zr

Computed at

2025-06-20 01:09:04

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: agm097660465).

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 agm097660465
data_agm097660465
_cell_length_a     3.40664
_cell_length_b     11.10843
_cell_length_c     11.68265
_cell_angle_alpha  120.49333
_cell_angle_beta   81.65096
_cell_angle_gamma  89.98261
_cell_volume       375.49301
_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 0.35155 0.91620 0.06584 1.00000
  Ho1 Ho 0.18307 0.17552 0.40269 1.00000
  Ho2 Ho 0.42935 0.27029 0.91196 1.00000
  Ho3 Ho 0.27079 0.56178 0.22686 1.00000
  Ho4 Ho 0.50791 0.67598 0.75404 1.00000
  Ho5 Ho 0.79237 0.25940 0.18407 1.00000
  Ho6 Ho 0.53838 0.36906 0.69254 1.00000
  Ho7 Ho 0.72762 0.87344 0.31291 1.00000
  Ho8 Ho 0.61440 0.77679 0.54055 1.00000
  Zr1 Zr 0.97195 0.97328 0.82699 1.00000
  Zr2 Zr 0.07275 0.07601 0.62377 1.00000
  Zr3 Zr 0.89080 0.58851 0.98721 1.00000
  Zr4 Zr 0.14905 0.48375 0.47058 1.00000
Get direct link