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AcTb2NpN4

Alexandria ALEX

Alex-ID: agm004785227 · Space group: Cmcm (#63)

Basic Information

Formula
AcTb2NpN4
Alex-ID
agm004785227
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
279.72
ų
Cell a
3.5942
Å
Cell b
6.4132
Å
Cell c
12.6415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb2NpN4
Ac
2.00 · 12.5%
Tb
4.00 · 25.0%
Np
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-1.2767
eV/atom
Corrected total energy
-136.6749
eV
Raw total energy
-136.6748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.3149
Total magnetisation
7.2551
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

Tb5NpN6 AcN NpN

Computed at

2022-07-18 12:37:04.648336

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: agm004785227).

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 agm004785227
data_agm004785227
_cell_length_a     3.59419
_cell_length_b     6.41322
_cell_length_c     12.64154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.27316
_cell_volume       279.71751
_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
  Ac1 Ac 0.14436 0.28872 0.75000 1.00000
  Ac2 Ac 0.85564 0.71128 0.25000 1.00000
  Tb1 Tb 0.37014 0.74027 0.52414 1.00000
  Tb2 Tb 0.62986 0.25973 0.02414 1.00000
  Tb3 Tb 0.62986 0.25973 0.47586 1.00000
  Tb4 Tb 0.37014 0.74027 0.97586 1.00000
  Np1 Np 0.87632 0.75264 0.75000 1.00000
  Np2 Np 0.12368 0.24736 0.25000 1.00000
  N1 N 0.24675 0.49351 0.11695 1.00000
  N2 N 0.75325 0.50649 0.61695 1.00000
  N3 N 0.75325 0.50649 0.88305 1.00000
  N4 N 0.24675 0.49351 0.38305 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.47947 0.95894 0.75000 1.00000
  N8 N 0.52053 0.04106 0.25000 1.00000
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