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NdTmSb2

Alexandria ALEX

Alex-ID: agm042829176 · Space group: Fd-3m (#227)

Basic Information

Formula
NdTmSb2
Alex-ID
agm042829176
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
492.44
ų
Cell a
8.8639
Å
Cell b
8.8639
Å
Cell c
8.8639
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmSb2
Nd
4.00 · 25.0%
Tm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.1215
eV/atom
Corrected total energy
-87.8989
eV
Raw total energy
-87.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

TmSb NdSb

Computed at

2025-01-25 02:16:18

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: agm042829176).

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 agm042829176
data_agm042829176
_cell_length_a     8.86389
_cell_length_b     8.86389
_cell_length_c     8.86389
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       492.44473
_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 0.12500 0.62500 0.12500 1.00000
  Nd2 Nd 0.12500 0.12500 0.62500 1.00000
  Nd3 Nd 0.12500 0.12500 0.12500 1.00000
  Nd4 Nd 0.62500 0.12500 0.12500 1.00000
  Tm1 Tm 0.62500 0.12500 0.62500 1.00000
  Tm2 Tm 0.62500 0.62500 0.12500 1.00000
  Tm3 Tm 0.62500 0.62500 0.62500 1.00000
  Tm4 Tm 0.12500 0.62500 0.62500 1.00000
  Sb1 Sb 0.37916 0.37916 0.37916 1.00000
  Sb2 Sb 0.86252 0.37916 0.37916 1.00000
  Sb3 Sb 0.38748 0.87084 0.87084 1.00000
  Sb4 Sb 0.87084 0.87084 0.87084 1.00000
  Sb5 Sb 0.37916 0.37916 0.86252 1.00000
  Sb6 Sb 0.37916 0.86252 0.37916 1.00000
  Sb7 Sb 0.87084 0.38748 0.87084 1.00000
  Sb8 Sb 0.87084 0.87084 0.38748 1.00000
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