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CeNd7Ho4

Alexandria ALEX

Alex-ID: agm065079725 · Space group: P-1 (#2)

Basic Information

Formula
CeNd7Ho4
Alex-ID
agm065079725
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.64
ų
Cell a
6.3174
Å
Cell b
7.3069
Å
Cell c
8.9717
Å
α angle
90.07
°
β angle
103.53
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd7Ho4
Ce
1.00 · 8.3%
Nd
7.00 · 58.3%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-57.3475
eV
Raw total energy
-57.3475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
19.1376
Total magnetisation
0.9826
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

NdHo2 Ce Nd

Computed at

2025-03-10 23:54:00

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: agm065079725).

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 agm065079725
data_agm065079725
_cell_length_a     6.31739
_cell_length_b     7.30691
_cell_length_c     8.97174
_cell_angle_alpha  90.07372
_cell_angle_beta   103.53455
_cell_angle_gamma  89.97031
_cell_volume       402.63941
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.49983 0.75795 0.99784 1.00000
  Nd2 Nd 0.50017 0.24205 0.00216 1.00000
  Nd3 Nd 0.27763 0.75510 0.33313 1.00000
  Nd4 Nd 0.72237 0.24490 0.66687 1.00000
  Nd5 Nd 0.77530 0.49951 0.33647 1.00000
  Nd6 Nd 0.00000 0.50000 0.00000 1.00000
  Nd7 Nd 0.22470 0.50049 0.66353 1.00000
  Ho1 Ho 0.72558 0.75668 0.66817 1.00000
  Ho2 Ho 0.27442 0.24332 0.33183 1.00000
  Ho3 Ho 0.78246 0.99988 0.33303 1.00000
  Ho4 Ho 0.21754 0.00012 0.66697 1.00000
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