Navigation

HEAS Data Platform · Materials Science Database

CeNd2Ho3

Alexandria ALEX

Alex-ID: agm005692620 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2Ho3
Alex-ID
agm005692620
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.72
ų
Cell a
3.4577
Å
Cell b
9.1808
Å
Cell c
12.8010
Å
α angle
79.03
°
β angle
82.24
°
γ angle
79.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Ho3
Ce
2.00 · 16.7%
Nd
4.00 · 33.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
0.1536
eV/atom
Corrected total energy
-56.5853
eV
Raw total energy
-56.5853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
23.9297
Total magnetisation
1.4472
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

NdHo2 Ce Nd

Computed at

2023-08-29 18:00:20.557329

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: agm005692620).

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 agm005692620
data_agm005692620
_cell_length_a     3.45775
_cell_length_b     9.18082
_cell_length_c     12.80096
_cell_angle_alpha  79.02882
_cell_angle_beta   82.23793
_cell_angle_gamma  79.14559
_cell_volume       389.72148
_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
  Ce1 Ce 0.44997 0.48970 0.61037 1.00000
  Ce2 Ce 0.55003 0.51030 0.38963 1.00000
  Nd1 Nd 0.82368 0.47631 0.87633 1.00000
  Nd2 Nd 0.17632 0.52369 0.12367 1.00000
  Nd3 Nd 0.65357 0.15348 0.53936 1.00000
  Nd4 Nd 0.34643 0.84652 0.46064 1.00000
  Ho1 Ho 0.04040 0.12531 0.79388 1.00000
  Ho2 Ho 0.95960 0.87469 0.20612 1.00000
  Ho3 Ho 0.60045 0.82871 0.97040 1.00000
  Ho4 Ho 0.39955 0.17129 0.02960 1.00000
  Ho5 Ho 0.74116 0.81185 0.70583 1.00000
  Ho6 Ho 0.25884 0.18815 0.29417 1.00000
Get direct link