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CeNdHo4

Alexandria ALEX

Alex-ID: agm005776400 · Space group: P2/m (#10)

Basic Information

Formula
CeNdHo4
Alex-ID
agm005776400
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.60
ų
Cell a
3.5434
Å
Cell b
8.6779
Å
Cell c
6.1659
Å
α angle
90.05
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdHo4
Ce
1.00 · 16.7%
Nd
1.00 · 16.7%
Ho
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-28.7060
eV
Raw total energy
-28.7060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.2571
Total magnetisation
0.8244
μB

Additional Information

Prototype ID

ABC4_1622_spg10

Decomposition

Nd2Ho7 Ce Ho

Computed at

2023-08-05 00:08:55.884633

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: agm005776400).

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 agm005776400
data_agm005776400
_cell_length_a     3.54341
_cell_length_b     8.67790
_cell_length_c     6.16591
_cell_angle_alpha  90.05219
_cell_angle_beta   89.97941
_cell_angle_gamma  89.97616
_cell_volume       189.59739
_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 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.99940 0.33703 0.32990 1.00000
  Ho2 Ho 0.00060 0.66297 0.67010 1.00000
  Ho3 Ho 0.50019 0.33248 0.83610 1.00000
  Ho4 Ho 0.49981 0.66752 0.16390 1.00000
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