Navigation

HEAS Data Platform · Materials Science Database

CaHo(ErRh2)2

Alexandria ALEX

Alex-ID: agm040674656 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CaHo(ErRh2)2
Alex-ID
agm040674656
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
157.49
ų
Cell a
3.4061
Å
Cell b
6.8083
Å
Cell c
6.7914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo(ErRh2)2
Ca
1.00 · 12.5%
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.8004
eV/atom
Corrected total energy
-51.5156
eV
Raw total energy
-51.5156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4192
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

CaHo4Rh5 CaEr2Rh3 Ho2ErRh3

Computed at

2024-11-01 15:16:23.452974

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: agm040674656).

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 agm040674656
data_agm040674656
_cell_length_a     3.40613
_cell_length_b     6.80834
_cell_length_c     6.79143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.49390
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.25919 0.74218 1.00000
  Rh2 Rh 0.50000 0.74081 0.25782 1.00000
  Rh3 Rh 0.50000 0.25919 0.25782 1.00000
  Rh4 Rh 0.50000 0.74081 0.74218 1.00000
Get direct link