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Tb2NdSm3

Alexandria ALEX

Alex-ID: agm034352911 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2NdSm3
Alex-ID
agm034352911
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
400.56
ų
Cell a
8.0756
Å
Cell b
8.0756
Å
Cell c
10.2361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdSm3
Tb
4.00 · 33.3%
Nd
2.00 · 16.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-56.1736
eV
Raw total energy
-56.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
17.5793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

NdSm5 Tb4NdSm3 Tb4Nd3Sm

Computed at

2025-04-15 07:07:26

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: agm034352911).

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 agm034352911
data_agm034352911
_cell_length_a     8.07559
_cell_length_b     8.07559
_cell_length_c     10.23609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12691
_cell_volume       400.55875
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.33328 0.66672 0.50000 1.00000
  Tb4 Tb 0.66672 0.33328 0.50000 1.00000
  Nd1 Nd 0.33416 0.66584 0.00000 1.00000
  Nd2 Nd 0.66584 0.33416 0.00000 1.00000
  Sm1 Sm 0.83358 0.16642 0.74728 1.00000
  Sm2 Sm 0.50000 0.50000 0.25254 1.00000
  Sm3 Sm 0.16642 0.83358 0.25272 1.00000
  Sm4 Sm 0.83358 0.16642 0.25272 1.00000
  Sm5 Sm 0.16642 0.83358 0.74728 1.00000
  Sm6 Sm 0.50000 0.50000 0.74746 1.00000
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