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Nd(TmSb)2

Alexandria ALEX

Alex-ID: agm003389282 · Space group: C2/c (#15)

Basic Information

Formula
Nd(TmSb)2
Alex-ID
agm003389282
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.40
ų
Cell a
7.9100
Å
Cell b
7.9100
Å
Cell c
6.1021
Å
α angle
111.04
°
β angle
111.04
°
γ angle
98.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(TmSb)2
Nd
2.00 · 20.0%
Tm
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3113
eV/atom
Formation energy
-0.6313
eV/atom
Corrected total energy
-50.2333
eV
Raw total energy
-50.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1390_spg74

Decomposition

Nd3Tm2Sb3 Tm5Sb3 NdSb

Computed at

2022-02-11 20:40:40.968337

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: agm003389282).

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 agm003389282
data_agm003389282
_cell_length_a     7.90995
_cell_length_b     7.90995
_cell_length_c     6.10205
_cell_angle_alpha  111.04018
_cell_angle_beta   111.04018
_cell_angle_gamma  98.48068
_cell_volume       315.39529
_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 0.89785 0.60215 0.75000 1.00000
  Nd2 Nd 0.10215 0.39785 0.25000 1.00000
  Tm1 Tm 0.22608 0.91465 0.51157 1.00000
  Tm2 Tm 0.41465 0.72608 0.01157 1.00000
  Tm3 Tm 0.77392 0.08535 0.48843 1.00000
  Tm4 Tm 0.58535 0.27392 0.98843 1.00000
  Sb1 Sb 0.18187 0.31813 0.75000 1.00000
  Sb2 Sb 0.37606 0.12394 0.25000 1.00000
  Sb3 Sb 0.62394 0.87606 0.75000 1.00000
  Sb4 Sb 0.81813 0.68187 0.25000 1.00000
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