Navigation

HEAS Data Platform · Materials Science Database

Ho2ZrScAs4

Alexandria ALEX

Alex-ID: agm045159113 · Space group: Imma (#74)

Basic Information

Formula
Ho2ZrScAs4
Alex-ID
agm045159113
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
356.38
ų
Cell a
7.9576
Å
Cell b
7.9576
Å
Cell c
7.9576
Å
α angle
120.15
°
β angle
119.82
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrScAs4
Ho
4.00 · 25.0%
Zr
2.00 · 12.5%
Sc
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.3943
eV/atom
Corrected total energy
-107.5786
eV
Raw total energy
-107.5786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

ZrSc3As4 ZrAs HoAs

Computed at

2025-03-09 06:24:12

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: agm045159113).

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 agm045159113
data_agm045159113
_cell_length_a     7.95765
_cell_length_b     7.95765
_cell_length_c     7.95765
_cell_angle_alpha  120.15252
_cell_angle_beta   119.82221
_cell_angle_gamma  90.02213
_cell_volume       356.38340
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  As1 As 0.75436 0.76361 0.50925 1.00000
  As2 As 0.75436 0.24511 0.99075 1.00000
  As3 As 0.24564 0.75489 0.00925 1.00000
  As4 As 0.24564 0.23639 0.49075 1.00000
  As5 As 0.23727 0.24543 0.99184 1.00000
  As6 As 0.75359 0.24543 0.50816 1.00000
  As7 As 0.24641 0.75457 0.49184 1.00000
  As8 As 0.76273 0.75457 0.00816 1.00000
Get direct link