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Er(Np4B3)2

Alexandria ALEX

Alex-ID: agm072113217 · Space group: P-1 (#2)

Basic Information

Formula
Er(Np4B3)2
Alex-ID
agm072113217
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
238.35
ų
Cell a
5.8376
Å
Cell b
7.0217
Å
Cell c
9.2449
Å
α angle
79.36
°
β angle
121.02
°
γ angle
130.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Np4B3)2
Er
1.00 · 6.7%
Np
8.00 · 53.3%
B
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3285
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-147.5201
eV
Raw total energy
-147.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7879
Total magnetisation
3.3832
μB

Additional Information

Prototype ID

AB6C8_653_spg2

Decomposition

NpB2 Np ErB2

Computed at

2024-10-05 22:06:31.381487

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: agm072113217).

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 agm072113217
data_agm072113217
_cell_length_a     5.83761
_cell_length_b     7.02166
_cell_length_c     9.24489
_cell_angle_alpha  79.36262
_cell_angle_beta   121.01614
_cell_angle_gamma  130.94483
_cell_volume       238.35011
_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
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.82979 0.38791 0.82548 1.00000
  Np2 Np 0.17021 0.61209 0.17452 1.00000
  Np3 Np 0.59711 0.75925 0.10166 1.00000
  Np4 Np 0.71013 0.89532 0.47183 1.00000
  Np5 Np 0.14787 0.25525 0.25429 1.00000
  Np6 Np 0.40289 0.24075 0.89834 1.00000
  Np7 Np 0.28987 0.10468 0.52817 1.00000
  Np8 Np 0.85213 0.74475 0.74571 1.00000
  B1 B 0.70320 0.02010 0.70562 1.00000
  B2 B 0.87049 0.02769 0.92345 1.00000
  B3 B 0.42205 0.86722 0.79094 1.00000
  B4 B 0.29680 0.97990 0.29438 1.00000
  B5 B 0.12951 0.97231 0.07655 1.00000
  B6 B 0.57795 0.13278 0.20906 1.00000
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