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Ce(Nd3Ho)2

Alexandria ALEX

Alex-ID: agm005641447 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce(Nd3Ho)2
Alex-ID
agm005641447
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
613.73
ų
Cell a
9.9312
Å
Cell b
6.2998
Å
Cell c
9.8171
Å
α angle
87.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Nd3Ho)2
Ce
2.00 · 11.1%
Nd
12.00 · 66.7%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.1511
eV/atom
Corrected total energy
-84.7307
eV
Raw total energy
-84.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
33.0002
Total magnetisation
2.2395
μB

Additional Information

Prototype ID

AB2C6_832_spg14

Decomposition

NdHo2 Ce Nd

Computed at

2023-07-12 14:42:15.347603

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: agm005641447).

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 agm005641447
data_agm005641447
_cell_length_a     9.93118
_cell_length_b     6.29984
_cell_length_c     9.81708
_cell_angle_alpha  87.75293
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       613.73213
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.39044 0.36809 0.69756 1.00000
  Nd2 Nd 0.27533 0.38836 0.34881 1.00000
  Nd3 Nd 0.14463 0.35855 0.01753 1.00000
  Nd4 Nd 0.64463 0.14145 0.48247 1.00000
  Nd5 Nd 0.77533 0.11164 0.15119 1.00000
  Nd6 Nd 0.89044 0.13191 0.80244 1.00000
  Nd7 Nd 0.60956 0.63191 0.30244 1.00000
  Nd8 Nd 0.72467 0.61164 0.65119 1.00000
  Nd9 Nd 0.85537 0.64145 0.98247 1.00000
  Nd10 Nd 0.35537 0.85855 0.51753 1.00000
  Nd11 Nd 0.22467 0.88836 0.84881 1.00000
  Nd12 Nd 0.10956 0.86809 0.19756 1.00000
  Ho1 Ho 0.42227 0.01386 0.15076 1.00000
  Ho2 Ho 0.92227 0.48614 0.34924 1.00000
  Ho3 Ho 0.07773 0.51386 0.65076 1.00000
  Ho4 Ho 0.57773 0.98614 0.84924 1.00000
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