Navigation

HEAS Data Platform · Materials Science Database

NdY2(ErTm)2

Alexandria ALEX

Alex-ID: agm004548060 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdY2(ErTm)2
Alex-ID
agm004548060
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.89
ų
Cell a
3.4912
Å
Cell b
9.1815
Å
Cell c
8.2776
Å
α angle
118.40
°
β angle
90.00
°
γ angle
100.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(ErTm)2
Nd
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.1501
eV/atom
Corrected total energy
-34.7167
eV
Raw total energy
-34.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3979
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D2_185_spg12

Decomposition

Er2Tm NdY2 ErTm2

Computed at

2022-06-23 03:14:08.336249

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: agm004548060).

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 agm004548060
data_agm004548060
_cell_length_a     3.49123
_cell_length_b     9.18151
_cell_length_c     8.27757
_cell_angle_alpha  118.39778
_cell_angle_beta   90.00000
_cell_angle_gamma  100.95995
_cell_volume       227.89003
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.64900 0.29800 0.90980 1.00000
  Y2 Y 0.35100 0.70200 0.09020 1.00000
  Er1 Er 0.78967 0.57933 0.37854 1.00000
  Er2 Er 0.21033 0.42067 0.62146 1.00000
  Tm1 Tm 0.42801 0.85603 0.76758 1.00000
  Tm2 Tm 0.57199 0.14397 0.23242 1.00000
Get direct link