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Ce3Ho2NpP6

Alexandria ALEX

Alex-ID: agm034700497 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho2NpP6
Alex-ID
agm034700497
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.17
ų
Cell a
9.0091
Å
Cell b
9.0091
Å
Cell c
8.0643
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.13
°

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
0.0045
eV/atom
Formation energy
-1.4297
eV/atom
Corrected total energy
-89.5148
eV
Raw total energy
-89.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
19.6300
Total magnetisation
5.5184
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CeHo2P3 HoNp5P6 CeP

Computed at

2025-01-16 00:44:08

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: agm034700497).

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 agm034700497
data_agm034700497
_cell_length_a     9.00910
_cell_length_b     9.00910
_cell_length_c     8.06432
_cell_angle_alpha  77.24024
_cell_angle_beta   102.75976
_cell_angle_gamma  154.12971
_cell_volume       278.16526
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83311 0.16689 0.16634 1.00000
  Ce3 Ce 0.16689 0.83311 0.83366 1.00000
  Ho1 Ho 0.83281 0.16719 0.66507 1.00000
  Ho2 Ho 0.16719 0.83281 0.33493 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33522 0.66478 0.91373 1.00000
  P2 P 0.66780 0.33220 0.58169 1.00000
  P3 P 0.66478 0.33522 0.08627 1.00000
  P4 P 0.00149 0.99851 0.24379 1.00000
  P5 P 0.99851 0.00149 0.75621 1.00000
  P6 P 0.33220 0.66780 0.41831 1.00000
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