Navigation

HEAS Data Platform · Materials Science Database

NaYEr

Alexandria ALEX

Alex-ID: agm005692786 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaYEr
Alex-ID
agm005692786
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.52
ų
Cell a
3.5009
Å
Cell b
3.5009
Å
Cell c
17.0445
Å
α angle
83.89
°
β angle
83.89
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaYEr
Na
2.00 · 33.3%
Y
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-24.0601
eV
Raw total energy
-24.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.0764
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_9612_spg139

Decomposition

YEr5 Y5Er Na

Computed at

2023-06-19 11:13:33.657582

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: agm005692786).

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 agm005692786
data_agm005692786
_cell_length_a     3.50091
_cell_length_b     3.50091
_cell_length_c     17.04453
_cell_angle_alpha  83.88781
_cell_angle_beta   83.88781
_cell_angle_gamma  90.02293
_cell_volume       206.52074
_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
  Na1 Na 0.95232 0.95232 0.60864 1.00000
  Na2 Na 0.04768 0.04768 0.39136 1.00000
  Y1 Y 0.79048 0.79048 0.92194 1.00000
  Y2 Y 0.20952 0.20952 0.07806 1.00000
  Er1 Er 0.36582 0.36582 0.77613 1.00000
  Er2 Er 0.63418 0.63418 0.22387 1.00000
Get direct link