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Ce3Ho2NpS6

Alexandria ALEX

Alex-ID: agm028869876 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho2NpS6
Alex-ID
agm028869876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.76
ų
Cell a
6.8421
Å
Cell b
6.8421
Å
Cell c
6.8736
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho2NpS6
Ce
3.00 · 25.0%
Ho
2.00 · 16.7%
Np
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-2.2522
eV/atom
Corrected total energy
-91.6910
eV
Raw total energy
-87.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.8745
Total magnetisation
6.3555
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho3S4 Ho5S6 Np2S CeS

Computed at

2025-03-07 19:49:24

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: agm028869876).

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 agm028869876
data_agm028869876
_cell_length_a     6.84214
_cell_length_b     6.84214
_cell_length_c     6.87359
_cell_angle_alpha  80.44052
_cell_angle_beta   99.55948
_cell_angle_gamma  59.97104
_cell_volume       262.76295
_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 0.16651 0.16651 0.50000 1.00000
  Ce2 Ce 0.83349 0.83349 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.33300 0.33300 0.00000 1.00000
  Ho2 Ho 0.66700 0.66700 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.41469 0.92033 0.23875 1.00000
  S2 S 0.25601 0.74399 0.76223 1.00000
  S3 S 0.58531 0.07967 0.76125 1.00000
  S4 S 0.07967 0.58531 0.23875 1.00000
  S5 S 0.74399 0.25601 0.23777 1.00000
  S6 S 0.92033 0.41469 0.76125 1.00000
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