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Ce2Ho2Np5

Alexandria ALEX

Alex-ID: agm009403485 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Ho2Np5
Alex-ID
agm009403485
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.33
ų
Cell a
3.5836
Å
Cell b
4.0675
Å
Cell c
15.0673
Å
α angle
89.48
°
β angle
87.14
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho2Np5
Ce
2.00 · 22.2%
Ho
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
0.2467
eV/atom
Corrected total energy
-83.5081
eV
Raw total energy
-83.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
24.4439
Total magnetisation
-0.4302
μB

Additional Information

Prototype ID

A2B2C5_576_spg65

Decomposition

Ce Ho Np

Computed at

2024-03-20 20:55:10

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: agm009403485).

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 agm009403485
data_agm009403485
_cell_length_a     3.58362
_cell_length_b     4.06755
_cell_length_c     15.06729
_cell_angle_alpha  89.48086
_cell_angle_beta   87.13553
_cell_angle_gamma  90.62092
_cell_volume       219.33148
_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 0.40453 0.51342 0.63598 1.00000
  Ce2 Ce 0.59547 0.48658 0.36402 1.00000
  Ho1 Ho 0.85478 0.01159 0.78625 1.00000
  Ho2 Ho 0.14522 0.98841 0.21375 1.00000
  Np1 Np 0.66779 0.49805 0.06715 1.00000
  Np2 Np 0.33221 0.50195 0.93285 1.00000
  Np3 Np 0.73387 0.01695 0.55294 1.00000
  Np4 Np 0.26613 0.98305 0.44706 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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