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HoAsRh

Alexandria ALEX

Alex-ID: agm002136382 · Space group: I4_1md (#109)

Basic Information

Formula
HoAsRh
Alex-ID
agm002136382
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
120.04
ų
Cell a
3.9640
Å
Cell b
3.9640
Å
Cell c
8.1368
Å
α angle
104.09
°
β angle
104.09
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAsRh
As
2.00 · 33.3%
Rh
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.0779
eV/atom
Corrected total energy
-39.6261
eV
Raw total energy
-39.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.5778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

HoAsRh

Computed at

2018-05-22 10:50:59

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: agm002136382).

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 agm002136382
data_agm002136382
_cell_length_a     3.96397
_cell_length_b     3.96397
_cell_length_c     8.13676
_cell_angle_alpha  104.08630
_cell_angle_beta   104.08630
_cell_angle_gamma  89.99488
_cell_volume       120.04224
_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
  As1 As 0.75199 0.25184 0.50385 1.00000
  As2 As 0.00184 0.00199 0.00385 1.00000
  Rh1 Rh 0.16124 0.16064 0.32215 1.00000
  Rh2 Rh 0.91064 0.41124 0.82215 1.00000
  Ho1 Ho 0.33316 0.83295 0.66582 1.00000
  Ho2 Ho 0.58295 0.58316 0.16582 1.00000
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