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HEAS Data Platform · Materials Science Database

Tb4Sm3Tm4

Alexandria ALEX

Alex-ID: agm005698302 · Space group: Immm (#71)

Basic Information

Formula
Tb4Sm3Tm4
Alex-ID
agm005698302
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.09
ų
Cell a
3.5552
Å
Cell b
5.0091
Å
Cell c
19.7858
Å
α angle
97.26
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Tm4
Tb
4.00 · 36.4%
Sm
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-50.3511
eV
Raw total energy
-50.3511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Tb(SmTm3)2 Tb2Sm

Computed at

2023-07-02 02:04:44.171904

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: agm005698302).

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 agm005698302
data_agm005698302
_cell_length_a     3.55516
_cell_length_b     5.00909
_cell_length_c     19.78580
_cell_angle_alpha  97.26139
_cell_angle_beta   95.15364
_cell_angle_gamma  90.00500
_cell_volume       348.08554
_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 0.54622 0.54566 0.09197 1.00000
  Tb2 Tb 0.45381 0.45437 0.90804 1.00000
  Tb3 Tb 0.81728 0.81748 0.63425 1.00000
  Tb4 Tb 0.18266 0.18254 0.36575 1.00000
  Sm1 Sm 0.63704 0.63657 0.27396 1.00000
  Sm2 Sm 0.36292 0.36345 0.72603 1.00000
  Sm3 Sm 0.00002 0.00002 0.00001 1.00000
  Tm1 Tm 0.09150 0.09083 0.18248 1.00000
  Tm2 Tm 0.27231 0.27238 0.54447 1.00000
  Tm3 Tm 0.72761 0.72765 0.45553 1.00000
  Tm4 Tm 0.90850 0.90920 0.81752 1.00000
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