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Er3(NpSc)4

Alexandria ALEX

Alex-ID: agm009544697 · Space group: P1 (#1)

Basic Information

Formula
Er3(NpSc)4
Alex-ID
agm009544697
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.19
ų
Cell a
3.4288
Å
Cell b
7.6128
Å
Cell c
10.6583
Å
α angle
88.33
°
β angle
96.60
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(NpSc)4
Er
3.00 · 27.3%
Np
4.00 · 36.4%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
0.2564
eV/atom
Corrected total energy
-87.9573
eV
Raw total energy
-87.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
24.3276
Total magnetisation
-1.5713
μB

Additional Information

Prototype ID

A3B4C4_360_spg2

Decomposition

Er Np Sc

Computed at

2024-03-08 13:17:58.266497

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: agm009544697).

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 agm009544697
data_agm009544697
_cell_length_a     3.42878
_cell_length_b     7.61284
_cell_length_c     10.65831
_cell_angle_alpha  88.32954
_cell_angle_beta   96.59705
_cell_angle_gamma  89.01499
_cell_volume       276.19247
_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 0.22222 0.13779 0.25531 1.00000
  Er2 Er 0.90012 0.87181 0.73531 1.00000
  Er3 Er 0.58376 0.96951 0.00395 1.00000
  Np1 Np 0.73609 0.43653 0.05659 1.00000
  Np2 Np 0.19328 0.57797 0.93693 1.00000
  Np3 Np 0.33473 0.54641 0.57308 1.00000
  Np4 Np 0.78769 0.45817 0.43211 1.00000
  Sc1 Sc 0.21490 0.68943 0.21656 1.00000
  Sc2 Sc 0.32796 0.15694 0.55918 1.00000
  Sc3 Sc 0.79240 0.85079 0.43996 1.00000
  Sc4 Sc 0.90684 0.30451 0.79103 1.00000
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