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Nd3TmSb3

Alexandria ALEX

Alex-ID: agm003545666 · Space group: C2/m (#12)

Basic Information

Formula
Nd3TmSb3
Alex-ID
agm003545666
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.02
ų
Cell a
7.8049
Å
Cell b
7.8049
Å
Cell c
8.2674
Å
α angle
90.52
°
β angle
90.52
°
γ angle
113.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TmSb3
Nd
6.00 · 42.9%
Tm
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2707
eV/atom
Formation energy
-0.7662
eV/atom
Corrected total energy
-73.0383
eV
Raw total energy
-73.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
13.1124
Total magnetisation
0.0069
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

Nd3Tm2Sb3 NdSb

Computed at

2022-04-04 06:42:28.641904

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: agm003545666).

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 agm003545666
data_agm003545666
_cell_length_a     7.80487
_cell_length_b     7.80487
_cell_length_c     8.26737
_cell_angle_alpha  90.51565
_cell_angle_beta   90.51565
_cell_angle_gamma  113.43147
_cell_volume       462.02324
_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 0.59702 0.59702 0.33421 1.00000
  Nd2 Nd 0.16448 0.83552 0.50000 1.00000
  Nd3 Nd 0.83552 0.16448 0.50000 1.00000
  Nd4 Nd 0.22280 0.77720 0.00000 1.00000
  Nd5 Nd 0.77720 0.22280 0.00000 1.00000
  Nd6 Nd 0.40298 0.40298 0.66579 1.00000
  Tm1 Tm 0.74021 0.74021 0.92145 1.00000
  Tm2 Tm 0.25979 0.25979 0.07855 1.00000
  Sb1 Sb 0.93689 0.93689 0.22109 1.00000
  Sb2 Sb 0.85223 0.50407 0.70521 1.00000
  Sb3 Sb 0.50407 0.85223 0.70521 1.00000
  Sb4 Sb 0.14777 0.49593 0.29479 1.00000
  Sb5 Sb 0.49593 0.14777 0.29479 1.00000
  Sb6 Sb 0.06311 0.06311 0.77891 1.00000
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