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Nd2Tm3(BiSb)2

Alexandria ALEX

Alex-ID: agm004487192 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Tm3(BiSb)2
Alex-ID
agm004487192
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.44
ų
Cell a
6.0289
Å
Cell b
6.0289
Å
Cell c
8.7908
Å
α angle
110.05
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm3(BiSb)2
Nd
2.00 · 22.2%
Tm
3.00 · 33.3%
Bi
2.00 · 22.2%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
-0.6038
eV/atom
Corrected total energy
-44.4003
eV
Raw total energy
-44.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3_9_spg139

Decomposition

Tm5Sb3 NdBi TmSb

Computed at

2022-06-17 04:43:18.651634

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: agm004487192).

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 agm004487192
data_agm004487192
_cell_length_a     6.02889
_cell_length_b     6.02889
_cell_length_c     8.79079
_cell_angle_alpha  110.05422
_cell_angle_beta   110.05422
_cell_angle_gamma  90.00000
_cell_volume       279.43685
_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 0.59243 0.59243 0.18486 1.00000
  Nd2 Nd 0.40757 0.40757 0.81514 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.20078 0.20078 0.40156 1.00000
  Bi2 Bi 0.79922 0.79922 0.59844 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
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