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TmNb2Sb3

Alexandria ALEX

Alex-ID: agm012745600 · Space group: Immm (#71)

Basic Information

Formula
TmNb2Sb3
Alex-ID
agm012745600
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.24
ų
Cell a
8.8373
Å
Cell b
8.8373
Å
Cell c
4.8375
Å
α angle
74.12
°
β angle
74.12
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNb2Sb3
Tm
2.00 · 16.7%
Nb
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-77.2299
eV
Raw total energy
-77.2299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
9.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

NbSb2 Nb5Sb4 TmSb

Computed at

2024-05-30 05:27:01.355272

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: agm012745600).

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 agm012745600
data_agm012745600
_cell_length_a     8.83728
_cell_length_b     8.83728
_cell_length_c     4.83751
_cell_angle_alpha  74.11600
_cell_angle_beta   74.11600
_cell_angle_gamma  121.83618
_cell_volume       265.24337
_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
  Tm1 Tm 0.33255 0.66745 0.50000 1.00000
  Tm2 Tm 0.66745 0.33255 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.14998 0.85002 0.00000 1.00000
  Nb4 Nb 0.85002 0.14998 0.00000 1.00000
  Sb1 Sb 0.75905 0.75905 0.24067 1.00000
  Sb2 Sb 0.24095 0.24095 0.75933 1.00000
  Sb3 Sb 0.39050 0.07800 0.26574 1.00000
  Sb4 Sb 0.07800 0.39050 0.26574 1.00000
  Sb5 Sb 0.92200 0.60950 0.73426 1.00000
  Sb6 Sb 0.60950 0.92200 0.73426 1.00000
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