Navigation

HEAS Data Platform · Materials Science Database

Ho2ZrSc4

Alexandria ALEX

Alex-ID: agm005963948 · Space group: R3m (#160)

Basic Information

Formula
Ho2ZrSc4
Alex-ID
agm005963948
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
181.83
ų
Cell a
3.3655
Å
Cell b
3.3657
Å
Cell c
18.6360
Å
α angle
95.17
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrSc4
Ho
2.00 · 28.6%
Zr
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-42.8249
eV
Raw total energy
-42.8249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.8308
Total magnetisation
0.3274
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

ZrSc2 Ho Sc

Computed at

2023-10-19 20:37:27

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: agm005963948).

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 agm005963948
data_agm005963948
_cell_length_a     3.36551
_cell_length_b     3.36570
_cell_length_c     18.63601
_cell_angle_alpha  95.16777
_cell_angle_beta   90.00010
_cell_angle_gamma  119.99778
_cell_volume       181.82702
_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
  Ho1 Ho 0.61844 0.23687 0.09068 1.00000
  Ho2 Ho 0.71599 0.43197 0.38480 1.00000
  Zr1 Zr 0.80997 0.61994 0.66973 1.00000
  Sc1 Sc 0.90183 0.80367 0.94350 1.00000
  Sc2 Sc 0.43237 0.86474 0.53608 1.00000
  Sc3 Sc 0.00113 0.00225 0.23839 1.00000
  Sc4 Sc 0.52168 0.04336 0.80482 1.00000
Get direct link