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NpMn2Co3

Alexandria ALEX

Alex-ID: agm034218663 · Space group: Cmmm (#65)

Basic Information

Formula
NpMn2Co3
Alex-ID
agm034218663
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.94
ų
Cell a
4.7373
Å
Cell b
4.7373
Å
Cell c
4.1158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn2Co3
Np
1.00 · 16.7%
Mn
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-52.1565
eV
Raw total energy
-52.1565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.5818
Total magnetisation
5.7004
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

Mn3Co2 Co NpCo

Computed at

2024-09-13 13:41:01.790331

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: agm034218663).

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 agm034218663
data_agm034218663
_cell_length_a     4.73731
_cell_length_b     4.73731
_cell_length_c     4.11583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.13565
_cell_volume       84.93952
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.82722 0.17278 0.00000 1.00000
  Co3 Co 0.17278 0.82722 0.00000 1.00000
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