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TbNpSc2(Fe3Co8)2

Alexandria ALEX

Alex-ID: agm010645940 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TbNpSc2(Fe3Co8)2
Alex-ID
agm010645940
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
335.14
ų
Cell a
6.3963
Å
Cell b
6.3963
Å
Cell c
11.8864
Å
α angle
90.46
°
β angle
90.46
°
γ angle
43.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNpSc2(Fe3Co8)2
Tb
1.00 · 3.8%
Np
1.00 · 3.8%
Sc
2.00 · 7.7%
Fe
6.00 · 23.1%
Co
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-197.2230
eV
Raw total energy
-197.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
33.2750
Total magnetisation
32.1005
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TbSc2Co9 Fe4Co3 Tb2FeCo16 ScCo2 NpCo

Computed at

2024-07-19 21:27:11.602789

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: agm010645940).

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 agm010645940
data_agm010645940
_cell_length_a     6.39632
_cell_length_b     6.39632
_cell_length_c     11.88639
_cell_angle_alpha  90.46338
_cell_angle_beta   90.46338
_cell_angle_gamma  43.56517
_cell_volume       335.13967
_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
  Tb1 Tb 0.49773 0.49773 0.49724 1.00000
  Np1 Np 0.99324 0.99324 0.99412 1.00000
  Sc1 Sc 0.68493 0.68493 0.68673 1.00000
  Sc2 Sc 0.18187 0.18187 0.18007 1.00000
  Fe1 Fe 0.32314 0.32314 0.67777 1.00000
  Fe2 Fe 0.82637 0.82637 0.17149 1.00000
  Fe3 Fe 0.17219 0.17219 0.82743 1.00000
  Fe4 Fe 0.67704 0.67704 0.32185 1.00000
  Fe5 Fe 0.83490 0.83490 0.83501 1.00000
  Fe6 Fe 0.32948 0.32948 0.32922 1.00000
  Co1 Co 0.60228 0.60228 0.89767 1.00000
  Co2 Co 0.10823 0.10823 0.39254 1.00000
  Co3 Co 0.89341 0.89341 0.60718 1.00000
  Co4 Co 0.39691 0.39691 0.10387 1.00000
  Co5 Co 0.11106 0.11106 0.61034 1.00000
  Co6 Co 0.60739 0.60739 0.10787 1.00000
  Co7 Co 0.38743 0.38743 0.88767 1.00000
  Co8 Co 0.88557 0.88557 0.38551 1.00000
  Co9 Co 0.74759 0.24378 0.75021 1.00000
  Co10 Co 0.24955 0.74098 0.25226 1.00000
  Co11 Co 0.24378 0.74759 0.75021 1.00000
  Co12 Co 0.74098 0.24955 0.25226 1.00000
  Co13 Co 0.49887 0.00492 0.49576 1.00000
  Co14 Co 0.99740 0.50367 0.99498 1.00000
  Co15 Co 0.00492 0.49887 0.49576 1.00000
  Co16 Co 0.50367 0.99740 0.99498 1.00000
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