Navigation

HEAS Data Platform · Materials Science Database

Nd3Dy2TmSb6

Alexandria ALEX

Alex-ID: agm030595161 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy2TmSb6
Alex-ID
agm030595161
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.96
ų
Cell a
9.9445
Å
Cell b
9.9445
Å
Cell c
8.8919
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2TmSb6
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.1434
eV/atom
Corrected total energy
-66.4516
eV
Raw total energy
-66.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.5701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Dy3TmSb4 DyTm3Sb4 NdSb

Computed at

2025-02-06 11:49:08

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: agm030595161).

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 agm030595161
data_agm030595161
_cell_length_a     9.94446
_cell_length_b     9.94446
_cell_length_c     8.89193
_cell_angle_alpha  76.99167
_cell_angle_beta   103.00833
_cell_angle_gamma  154.15616
_cell_volume       372.96100
_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 0.50000 1.00000
  Nd2 Nd 0.83533 0.16467 0.66872 1.00000
  Nd3 Nd 0.16467 0.83533 0.33128 1.00000
  Dy1 Dy 0.16893 0.83107 0.83445 1.00000
  Dy2 Dy 0.83107 0.16893 0.16555 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33492 0.66508 0.92414 1.00000
  Sb2 Sb 0.33253 0.66747 0.41044 1.00000
  Sb3 Sb 0.66508 0.33492 0.07586 1.00000
  Sb4 Sb 0.99632 0.00368 0.23946 1.00000
  Sb5 Sb 0.00368 0.99632 0.76054 1.00000
  Sb6 Sb 0.66747 0.33253 0.58956 1.00000
Get direct link