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Nd(Er2Tm3)2

Alexandria ALEX

Alex-ID: agm003663671 · Space group: I-42m (#121)

Basic Information

Formula
Nd(Er2Tm3)2
Alex-ID
agm003663671
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
372.94
ų
Cell a
7.6359
Å
Cell b
7.6359
Å
Cell c
8.3704
Å
α angle
117.14
°
β angle
117.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Er2Tm3)2
Nd
1.00 · 9.1%
Er
4.00 · 36.4%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4752
eV/atom
Formation energy
0.4660
eV/atom
Corrected total energy
-44.7266
eV
Raw total energy
-44.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9099
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

ErTm2 Er2Tm Nd

Computed at

2022-04-08 12:15:51.670507

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: agm003663671).

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 agm003663671
data_agm003663671
_cell_length_a     7.63590
_cell_length_b     7.63590
_cell_length_c     8.37038
_cell_angle_alpha  117.13741
_cell_angle_beta   117.13741
_cell_angle_gamma  90.00000
_cell_volume       372.93545
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.08880 0.75983 0.84863 1.00000
  Er2 Er 0.91120 0.91120 0.15137 1.00000
  Er3 Er 0.75983 0.08880 0.84863 1.00000
  Er4 Er 0.24017 0.24017 0.15137 1.00000
  Tm1 Tm 0.93678 0.43333 0.37011 1.00000
  Tm2 Tm 0.43333 0.93678 0.37011 1.00000
  Tm3 Tm 0.56667 0.56667 0.62989 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.06322 0.06322 0.62989 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
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