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Er2Np2Sc5

Alexandria ALEX

Alex-ID: agm009790169 · Space group: P-1 (#2)

Basic Information

Formula
Er2Np2Sc5
Alex-ID
agm009790169
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.66
ų
Cell a
5.5715
Å
Cell b
5.7604
Å
Cell c
8.1723
Å
α angle
84.76
°
β angle
110.02
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Np2Sc5
Er
2.00 · 22.2%
Np
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
0.2793
eV/atom
Corrected total energy
-64.1515
eV
Raw total energy
-64.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.0642
Total magnetisation
7.1149
μB

Additional Information

Prototype ID

A2B2C5_498_spg12

Decomposition

Er Np Sc

Computed at

2024-04-06 14:57:42

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: agm009790169).

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 agm009790169
data_agm009790169
_cell_length_a     5.57150
_cell_length_b     5.76045
_cell_length_c     8.17226
_cell_angle_alpha  84.75997
_cell_angle_beta   110.02060
_cell_angle_gamma  111.77129
_cell_volume       228.66431
_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 0.69501 0.42685 0.84561 1.00000
  Er2 Er 0.30499 0.57315 0.15439 1.00000
  Np1 Np 0.56085 0.81351 0.54362 1.00000
  Np2 Np 0.43915 0.18649 0.45638 1.00000
  Sc1 Sc 0.93817 0.71739 0.37693 1.00000
  Sc2 Sc 0.06182 0.28261 0.62307 1.00000
  Sc3 Sc 0.71196 0.16558 0.21361 1.00000
  Sc4 Sc 0.28804 0.83442 0.78639 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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