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CeHo(NpAs2)2

Alexandria ALEX

Alex-ID: agm004840451 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeHo(NpAs2)2
Alex-ID
agm004840451
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
199.98
ų
Cell a
4.1322
Å
Cell b
7.1633
Å
Cell c
7.1643
Å
α angle
109.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo(NpAs2)2
Ce
1.00 · 12.5%
Ho
1.00 · 12.5%
Np
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.0727
eV/atom
Corrected total energy
-63.5739
eV
Raw total energy
-63.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.5466
Total magnetisation
8.4834
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeHo5As6 CeAs NpAs

Computed at

2022-07-13 06:18:19.779038

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: agm004840451).

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 agm004840451
data_agm004840451
_cell_length_a     4.13223
_cell_length_b     7.16326
_cell_length_c     7.16431
_cell_angle_alpha  109.43392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.98290
_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 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.24787 0.25337 1.00000
  As2 As 0.50000 0.75213 0.74663 1.00000
  As3 As 0.00000 0.24471 0.74509 1.00000
  As4 As 0.00000 0.75529 0.25491 1.00000
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