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Ce3Ho2NpP6

Alexandria ALEX

Alex-ID: agm044638024 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho2NpP6
Alex-ID
agm044638024
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.06
ų
Cell a
6.9874
Å
Cell b
6.9874
Å
Cell c
6.9770
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho2NpP6
Ce
3.00 · 25.0%
Ho
2.00 · 16.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.4274
eV/atom
Corrected total energy
-89.4872
eV
Raw total energy
-89.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
20.1219
Total magnetisation
5.4495
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CeHo2P3 HoNp5P6 CeP

Computed at

2024-12-23 09:33:35

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: agm044638024).

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 agm044638024
data_agm044638024
_cell_length_a     6.98739
_cell_length_b     6.98739
_cell_length_c     6.97702
_cell_angle_alpha  80.39570
_cell_angle_beta   99.60430
_cell_angle_gamma  59.98922
_cell_volume       278.06165
_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 0.16743 0.16743 0.00000 1.00000
  Ce2 Ce 0.83257 0.83257 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.33350 0.33350 0.50000 1.00000
  Ho2 Ho 0.66650 0.66650 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41151 0.91899 0.74326 1.00000
  P2 P 0.24914 0.75086 0.25696 1.00000
  P3 P 0.58849 0.08101 0.25674 1.00000
  P4 P 0.08101 0.58849 0.74326 1.00000
  P5 P 0.75086 0.24914 0.74304 1.00000
  P6 P 0.91899 0.41151 0.25674 1.00000
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