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Tb4NdSm2

Alexandria ALEX

Alex-ID: agm018401263 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4NdSm2
Alex-ID
agm018401263
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.59
ų
Cell a
18.0057
Å
Cell b
18.0057
Å
Cell c
18.0057
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4NdSm2
Tb
4.00 · 57.1%
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-32.6177
eV
Raw total energy
-32.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Tb5Sm Tb4NdSm3 Tb4Nd3Sm

Computed at

2025-04-18 19:22:00

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: agm018401263).

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 agm018401263
data_agm018401263
_cell_length_a     18.00567
_cell_length_b     18.00567
_cell_length_c     18.00567
_cell_angle_alpha  168.53586
_cell_angle_beta   168.53586
_cell_angle_gamma  16.24003
_cell_volume       230.58989
_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 0.07227 0.07227 0.00000 1.00000
  Tb2 Tb 0.92773 0.92773 0.00000 1.00000
  Tb3 Tb 0.35761 0.35761 0.00000 1.00000
  Tb4 Tb 0.64239 0.64239 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.21376 0.21376 0.00000 1.00000
  Sm2 Sm 0.78624 0.78624 0.00000 1.00000
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