Navigation

HEAS Data Platform · Materials Science Database

Nd5SmY2Er

Alexandria ALEX

Alex-ID: agm005153383 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd5SmY2Er
Alex-ID
agm005153383
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
626.18
ų
Cell a
5.6870
Å
Cell b
10.6313
Å
Cell c
10.7484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SmY2Er
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%
Y
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.1419
eV/atom
Corrected total energy
-89.5954
eV
Raw total energy
-89.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
29.0584
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd4SmY NdYEr

Computed at

2023-01-19 15:30:04.927456

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: agm005153383).

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 agm005153383
data_agm005153383
_cell_length_a     5.68704
_cell_length_b     10.63134
_cell_length_c     10.74839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.51352
_cell_volume       626.18076
_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 0.39116 0.78232 0.02418 1.00000
  Nd2 Nd 0.71822 0.43644 0.80867 1.00000
  Nd3 Nd 0.48060 0.96119 0.74406 1.00000
  Nd4 Nd 0.29599 0.59198 0.70265 1.00000
  Nd5 Nd 0.98272 0.96544 0.52090 1.00000
  Nd6 Nd 0.60884 0.21768 0.52418 1.00000
  Nd7 Nd 0.28178 0.56356 0.30867 1.00000
  Nd8 Nd 0.51940 0.03881 0.24406 1.00000
  Nd9 Nd 0.70401 0.40802 0.20265 1.00000
  Nd10 Nd 0.01728 0.03456 0.02090 1.00000
  Sm1 Sm 0.79847 0.59693 0.50862 1.00000
  Sm2 Sm 0.20153 0.40307 0.00862 1.00000
  Y1 Y 0.88352 0.76703 0.81615 1.00000
  Y2 Y 0.11057 0.22114 0.73740 1.00000
  Y3 Y 0.11648 0.23297 0.31615 1.00000
  Y4 Y 0.88943 0.77886 0.23740 1.00000
  Er1 Er 0.59084 0.18167 0.96135 1.00000
  Er2 Er 0.40916 0.81833 0.46135 1.00000
Get direct link