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Tb4(SmTm)3

Alexandria ALEX

Alex-ID: agm005689907 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb4(SmTm)3
Alex-ID
agm005689907
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
323.01
ų
Cell a
3.6981
Å
Cell b
9.3459
Å
Cell c
9.3459
Å
α angle
90.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4(SmTm)3
Tb
4.00 · 40.0%
Sm
3.00 · 30.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.1066
eV/atom
Corrected total energy
-45.0485
eV
Raw total energy
-45.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Tb(SmTm3)2 Tb2Sm3Tm4 Tb2Sm

Computed at

2023-06-29 09:04:55.231016

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: agm005689907).

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 agm005689907
data_agm005689907
_cell_length_a     3.69811
_cell_length_b     9.34594
_cell_length_c     9.34594
_cell_angle_alpha  90.27847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.01377
_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 0.62762 0.37238 1.00000
  Tb2 Tb 0.00000 0.37138 0.62862 1.00000
  Tb3 Tb 0.00000 0.87545 0.87111 1.00000
  Tb4 Tb 0.00000 0.12889 0.12455 1.00000
  Sm1 Sm 0.50000 0.82829 0.17171 1.00000
  Sm2 Sm 0.50000 0.32717 0.32832 1.00000
  Sm3 Sm 0.50000 0.67168 0.67283 1.00000
  Tm1 Tm 0.00000 0.49520 0.99811 1.00000
  Tm2 Tm 0.00000 0.00189 0.50480 1.00000
  Tm3 Tm 0.50000 0.17243 0.82757 1.00000
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