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Tb4CeSm4

Alexandria ALEX

Alex-ID: agm058767366 · Space group: P-1 (#2)

Basic Information

Formula
Tb4CeSm4
Alex-ID
agm058767366
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
589.42
ų
Cell a
6.2650
Å
Cell b
8.9058
Å
Cell c
10.8674
Å
α angle
101.73
°
β angle
89.97
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeSm4
Tb
8.00 · 44.4%
Ce
2.00 · 11.1%
Sm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-86.1771
eV
Raw total energy
-86.1771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.0965
Total magnetisation
2.2620
μB

Additional Information

Prototype ID

AB4C4_375_spg2

Decomposition

Sm Ce Tb2Sm

Computed at

2025-02-24 11:21:28

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: agm058767366).

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 agm058767366
data_agm058767366
_cell_length_a     6.26496
_cell_length_b     8.90580
_cell_length_c     10.86742
_cell_angle_alpha  101.73180
_cell_angle_beta   89.97275
_cell_angle_gamma  96.72667
_cell_volume       589.41832
_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 0.63969 0.33304 0.47088 1.00000
  Tb2 Tb 0.14008 0.33352 0.97124 1.00000
  Tb3 Tb 0.36351 0.66613 0.19278 1.00000
  Tb4 Tb 0.36055 0.66803 0.86083 1.00000
  Tb5 Tb 0.63945 0.33197 0.13917 1.00000
  Tb6 Tb 0.63649 0.33387 0.80722 1.00000
  Tb7 Tb 0.85992 0.66648 0.02876 1.00000
  Tb8 Tb 0.36031 0.66696 0.52912 1.00000
  Ce1 Ce 0.74902 0.00015 0.24939 1.00000
  Ce2 Ce 0.25098 0.99985 0.75061 1.00000
  Sm1 Sm 0.85878 0.66883 0.35935 1.00000
  Sm2 Sm 0.86372 0.66704 0.69502 1.00000
  Sm3 Sm 0.74886 0.00148 0.58392 1.00000
  Sm4 Sm 0.25002 0.99866 0.08224 1.00000
  Sm5 Sm 0.25114 0.99852 0.41608 1.00000
  Sm6 Sm 0.74998 0.00134 0.91776 1.00000
  Sm7 Sm 0.14122 0.33117 0.64065 1.00000
  Sm8 Sm 0.13628 0.33296 0.30498 1.00000
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