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CaNd3Ho2

Alexandria ALEX

Alex-ID: agm015362162 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd3Ho2
Alex-ID
agm015362162
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.74
ų
Cell a
8.2242
Å
Cell b
8.2242
Å
Cell c
5.1102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Ho2
Ca
1.00 · 16.7%
Nd
3.00 · 50.0%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-25.1098
eV
Raw total energy
-25.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8276
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

NdHo2 Ca Nd

Computed at

2025-04-13 13:23:59

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: agm015362162).

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 agm015362162
data_agm015362162
_cell_length_a     8.22422
_cell_length_b     8.22422
_cell_length_c     5.11019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.26371
_cell_volume       206.74014
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.82759 0.17241 0.50000 1.00000
  Nd3 Nd 0.17241 0.82759 0.50000 1.00000
  Ho1 Ho 0.32842 0.67158 0.00000 1.00000
  Ho2 Ho 0.67158 0.32842 0.00000 1.00000
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