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Tb3Nd3Sm2

Alexandria ALEX

Alex-ID: agm009015148 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb3Nd3Sm2
Alex-ID
agm009015148
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
268.67
ų
Cell a
5.1280
Å
Cell b
5.1199
Å
Cell c
10.2331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd3Sm2
Tb
3.00 · 37.5%
Nd
3.00 · 37.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-37.4899
eV
Raw total energy
-37.4899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

Nd3Sm5 Tb4Nd3Sm

Computed at

2024-05-14 17:39:02.251110

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: agm009015148).

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 agm009015148
data_agm009015148
_cell_length_a     5.12796
_cell_length_b     5.11993
_cell_length_c     10.23306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.66694
_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
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.25186 1.00000
  Nd2 Nd 0.50000 0.50000 0.74814 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.25193 1.00000
  Sm2 Sm 0.00000 0.00000 0.74807 1.00000
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