Navigation

HEAS Data Platform · Materials Science Database

CaNd3Ho

Alexandria ALEX

Alex-ID: agm005757601 · Space group: C2/m (#12)

Basic Information

Formula
CaNd3Ho
Alex-ID
agm005757601
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.99
ų
Cell a
5.6319
Å
Cell b
7.2690
Å
Cell c
14.1831
Å
α angle
140.36
°
β angle
101.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Ho
Ca
2.00 · 20.0%
Nd
6.00 · 60.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0976
eV/atom
Corrected total energy
-40.8194
eV
Raw total energy
-40.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
16.9313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5366_spg12

Decomposition

NdHo2 Ca Nd

Computed at

2023-07-03 02:55:10.770938

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: agm005757601).

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 agm005757601
data_agm005757601
_cell_length_a     5.63195
_cell_length_b     7.26901
_cell_length_c     14.18314
_cell_angle_alpha  140.36460
_cell_angle_beta   101.45182
_cell_angle_gamma  90.00000
_cell_volume       351.99221
_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 0.60892 0.82743 0.21783 1.00000
  Ca2 Ca 0.39108 0.17257 0.78217 1.00000
  Nd1 Nd 0.99776 0.75315 0.99552 1.00000
  Nd2 Nd 0.00224 0.24685 0.00448 1.00000
  Nd3 Nd 0.39203 0.67923 0.78406 1.00000
  Nd4 Nd 0.60797 0.32077 0.21594 1.00000
  Nd5 Nd 0.20174 0.85670 0.40349 1.00000
  Nd6 Nd 0.79826 0.14330 0.59651 1.00000
  Ho1 Ho 0.80040 0.64798 0.60080 1.00000
  Ho2 Ho 0.19960 0.35202 0.39920 1.00000
Get direct link