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CeNpFe2(Co8Cu3)2

Alexandria ALEX

Alex-ID: agm010600978 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CeNpFe2(Co8Cu3)2
Alex-ID
agm010600978
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
323.86
ų
Cell a
6.3406
Å
Cell b
6.3406
Å
Cell c
11.8297
Å
α angle
89.53
°
β angle
89.53
°
γ angle
42.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpFe2(Co8Cu3)2
Ce
1.00 · 3.8%
Np
1.00 · 3.8%
Fe
2.00 · 7.7%
Co
16.00 · 61.5%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
0.1091
eV/atom
Corrected total energy
-171.9045
eV
Raw total energy
-171.9045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
37.7586
Total magnetisation
-2.5755
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

CeCo2 Co NpCo Cu FeCo

Computed at

2024-06-24 11:56:11.390907

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: agm010600978).

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 agm010600978
data_agm010600978
_cell_length_a     6.34061
_cell_length_b     6.34061
_cell_length_c     11.82972
_cell_angle_alpha  89.53406
_cell_angle_beta   89.53406
_cell_angle_gamma  42.92044
_cell_volume       323.85856
_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 0.49842 0.49842 0.49771 1.00000
  Np1 Np 0.99814 0.99814 0.99258 1.00000
  Fe1 Fe 0.67370 0.67370 0.67627 1.00000
  Fe2 Fe 0.17340 0.17340 0.17412 1.00000
  Co1 Co 0.60564 0.60564 0.89602 1.00000
  Co2 Co 0.10599 0.10599 0.39541 1.00000
  Co3 Co 0.88929 0.88929 0.61299 1.00000
  Co4 Co 0.39510 0.39510 0.10621 1.00000
  Co5 Co 0.11266 0.11266 0.61303 1.00000
  Co6 Co 0.61083 0.61083 0.10983 1.00000
  Co7 Co 0.39594 0.39594 0.89486 1.00000
  Co8 Co 0.89437 0.89437 0.39469 1.00000
  Co9 Co 0.75136 0.24933 0.75114 1.00000
  Co10 Co 0.24748 0.75483 0.24510 1.00000
  Co11 Co 0.24933 0.75136 0.75114 1.00000
  Co12 Co 0.75483 0.24748 0.24510 1.00000
  Co13 Co 0.49945 0.00109 0.49892 1.00000
  Co14 Co 0.00211 0.49637 0.00247 1.00000
  Co15 Co 0.00109 0.49945 0.49892 1.00000
  Co16 Co 0.49637 0.00211 0.00247 1.00000
  Cu1 Cu 0.32319 0.32319 0.67927 1.00000
  Cu2 Cu 0.82425 0.82425 0.17672 1.00000
  Cu3 Cu 0.18006 0.18006 0.82443 1.00000
  Cu4 Cu 0.67870 0.67870 0.32126 1.00000
  Cu5 Cu 0.81778 0.81778 0.82190 1.00000
  Cu6 Cu 0.32052 0.32052 0.31744 1.00000
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