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Ca2Dy3HoRh6

Alexandria ALEX

Alex-ID: agm035303071 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Dy3HoRh6
Alex-ID
agm035303071
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.86
ų
Cell a
7.7391
Å
Cell b
7.7391
Å
Cell c
6.7098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy3HoRh6
Ca
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.7286
eV/atom
Corrected total energy
-75.2460
eV
Raw total energy
-75.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.6630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CaDy2Rh3 CaHo2Rh3

Computed at

2024-11-09 13:24:02.657640

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: agm035303071).

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 agm035303071
data_agm035303071
_cell_length_a     7.73910
_cell_length_b     7.73910
_cell_length_c     6.70980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.35579
_cell_volume       239.85654
_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 0.66940 0.33060 0.50000 1.00000
  Ca2 Ca 0.33060 0.66940 0.50000 1.00000
  Dy1 Dy 0.33338 0.66662 0.00000 1.00000
  Dy2 Dy 0.66662 0.33338 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83753 0.16247 0.76198 1.00000
  Rh2 Rh 0.50000 0.50000 0.24529 1.00000
  Rh3 Rh 0.16247 0.83753 0.23802 1.00000
  Rh4 Rh 0.16247 0.83753 0.76198 1.00000
  Rh5 Rh 0.50000 0.50000 0.75471 1.00000
  Rh6 Rh 0.83753 0.16247 0.23802 1.00000
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