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Nd2YTmO6

Alexandria ALEX

Alex-ID: agm065680673 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Nd2YTmO6
Alex-ID
agm065680673
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
154.91
ų
Cell a
6.1280
Å
Cell b
6.1280
Å
Cell c
6.1280
Å
α angle
57.91
°
β angle
57.91
°
γ angle
57.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YTmO6
Nd
2.00 · 20.0%
Y
1.00 · 10.0%
Tm
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-3.8640
eV/atom
Corrected total energy
-88.8684
eV
Raw total energy
-84.6546
eV

Electronic Structure

Indirect band gap
4.1977
eV
Direct band gap
4.3521
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Nd3TmO6 Y2O3 Tm2O3

Computed at

2024-10-28 15:03:52

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: agm065680673).

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 agm065680673
data_agm065680673
_cell_length_a     6.12804
_cell_length_b     6.12804
_cell_length_c     6.12804
_cell_angle_alpha  57.90771
_cell_angle_beta   57.90771
_cell_angle_gamma  57.90771
_cell_volume       154.90944
_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 0.53180 0.53180 0.53180 1.00000
  Nd2 Nd 0.03104 0.03104 0.03104 1.00000
  Y1 Y 0.80970 0.80970 0.80970 1.00000
  Tm1 Tm 0.31124 0.31124 0.31124 1.00000
  O1 O 0.19087 0.94300 0.60684 1.00000
  O2 O 0.94300 0.60684 0.19087 1.00000
  O3 O 0.60684 0.19087 0.94300 1.00000
  O4 O 0.68695 0.11301 0.43715 1.00000
  O5 O 0.11301 0.43715 0.68695 1.00000
  O6 O 0.43715 0.68695 0.11301 1.00000
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