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Tb4Sm3Hf2

Alexandria ALEX

Alex-ID: agm012018806 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm3Hf2
Alex-ID
agm012018806
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.69
ų
Cell a
7.8616
Å
Cell b
7.8616
Å
Cell c
10.4040
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Hf2
Tb
4.00 · 44.4%
Sm
3.00 · 33.3%
Hf
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-51.6260
eV
Raw total energy
-51.6260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1282_spg2

Decomposition

Tb2Sm Sm Hf

Computed at

2024-07-13 16:23:30.149491

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: agm012018806).

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 agm012018806
data_agm012018806
_cell_length_a     7.86162
_cell_length_b     7.86162
_cell_length_c     10.40398
_cell_angle_alpha  77.15654
_cell_angle_beta   77.15654
_cell_angle_gamma  25.31186
_cell_volume       267.68946
_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 0.66069 0.66069 0.62308 1.00000
  Tb2 Tb 0.33931 0.33931 0.37692 1.00000
  Tb3 Tb 0.34617 0.34617 0.05063 1.00000
  Tb4 Tb 0.65383 0.65383 0.94937 1.00000
  Sm1 Sm 0.66069 0.66069 0.26965 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33931 0.33931 0.73035 1.00000
  Hf1 Hf 0.00211 0.00211 0.84298 1.00000
  Hf2 Hf 0.99789 0.99789 0.15702 1.00000
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