Navigation

HEAS Data Platform · Materials Science Database

NdEr3Sc4

Alexandria ALEX

Alex-ID: agm003554706 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NdEr3Sc4
Alex-ID
agm003554706
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
450.61
ų
Cell a
5.9980
Å
Cell b
6.9576
Å
Cell c
10.7977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3Sc4
Nd
2.00 · 12.5%
Er
6.00 · 37.5%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-87.0788
eV
Raw total energy
-87.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
29.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_371_spg31

Decomposition

Nd2Er7 NdEr2 Sc

Computed at

2022-03-23 01:46:53.049654

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: agm003554706).

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 agm003554706
data_agm003554706
_cell_length_a     5.99802
_cell_length_b     6.95761
_cell_length_c     10.79768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.60776
_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
  Nd1 Nd 0.14304 0.36611 0.00000 1.00000
  Nd2 Nd 0.64304 0.63389 0.50000 1.00000
  Er1 Er 0.64097 0.63402 0.00000 1.00000
  Er2 Er 0.98643 0.63470 0.24943 1.00000
  Er3 Er 0.48643 0.36530 0.25057 1.00000
  Er4 Er 0.14097 0.36598 0.50000 1.00000
  Er5 Er 0.48643 0.36530 0.74943 1.00000
  Er6 Er 0.98643 0.63470 0.75057 1.00000
  Sc1 Sc 0.15070 0.88353 0.00000 1.00000
  Sc2 Sc 0.65068 0.11513 0.00000 1.00000
  Sc3 Sc 0.97851 0.11648 0.25239 1.00000
  Sc4 Sc 0.47851 0.88352 0.24761 1.00000
  Sc5 Sc 0.15068 0.88487 0.50000 1.00000
  Sc6 Sc 0.65070 0.11647 0.50000 1.00000
  Sc7 Sc 0.47851 0.88352 0.75239 1.00000
  Sc8 Sc 0.97851 0.11648 0.74761 1.00000
Get direct link