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Np3CoSbH

Alexandria ALEX

Alex-ID: agm007653006 · Space group: P2_1/m (#11)

Basic Information

Formula
Np3CoSbH
Alex-ID
agm007653006
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.25
ų
Cell a
4.7400
Å
Cell b
6.1550
Å
Cell c
7.7685
Å
α angle
86.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3CoSbH
Np
6.00 · 50.0%
Co
2.00 · 16.7%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3200
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-106.0907
eV
Raw total energy
-106.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
31.4610
Total magnetisation
9.6739
μB

Additional Information

Prototype ID

ABCD3_878_spg11

Decomposition

Np2Sb NpCo Np2SbH2

Computed at

2024-08-26 10:04:21.175509

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: agm007653006).

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 agm007653006
data_agm007653006
_cell_length_a     4.73998
_cell_length_b     6.15503
_cell_length_c     7.76854
_cell_angle_alpha  86.62524
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.25217
_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 0.75000 0.30639 0.02907 1.00000
  Np2 Np 0.25000 0.50076 0.39174 1.00000
  Np3 Np 0.25000 0.11437 0.35688 1.00000
  Np4 Np 0.25000 0.69361 0.97093 1.00000
  Np5 Np 0.75000 0.88563 0.64312 1.00000
  Np6 Np 0.75000 0.49924 0.60826 1.00000
  Co1 Co 0.75000 0.20031 0.37564 1.00000
  Co2 Co 0.25000 0.79969 0.62436 1.00000
  Sb1 Sb 0.25000 0.19752 0.77290 1.00000
  Sb2 Sb 0.75000 0.80248 0.22710 1.00000
  H1 H 0.75000 0.64171 0.87968 1.00000
  H2 H 0.25000 0.35829 0.12032 1.00000
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