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Ce3Ho(NpP3)2

Alexandria ALEX

Alex-ID: agm044367990 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho(NpP3)2
Alex-ID
agm044367990
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.41
ų
Cell a
6.9862
Å
Cell b
6.9862
Å
Cell c
6.9652
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho(NpP3)2
Ce
3.00 · 25.0%
Ho
1.00 · 8.3%
Np
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.3035
eV/atom
Corrected total energy
-96.3624
eV
Raw total energy
-96.3624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
28.7750
Total magnetisation
9.3852
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeHo2P3 HoNp5P6 CeP

Computed at

2024-12-11 21:48:23

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: agm044367990).

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 agm044367990
data_agm044367990
_cell_length_a     6.98622
_cell_length_b     6.98622
_cell_length_c     6.96522
_cell_angle_alpha  80.38146
_cell_angle_beta   99.61854
_cell_angle_gamma  59.97663
_cell_volume       277.40542
_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 0.16568 0.16568 0.50000 1.00000
  Ce2 Ce 0.83432 0.83432 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33324 0.33324 0.00000 1.00000
  Np2 Np 0.66676 0.66676 0.00000 1.00000
  P1 P 0.41669 0.91963 0.24087 1.00000
  P2 P 0.25616 0.74384 0.75937 1.00000
  P3 P 0.58331 0.08037 0.75913 1.00000
  P4 P 0.08037 0.58331 0.24087 1.00000
  P5 P 0.74384 0.25616 0.24063 1.00000
  P6 P 0.91963 0.41669 0.75913 1.00000
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