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Tb2TmSb2

Alexandria ALEX

Alex-ID: agm003394763 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2TmSb2
Alex-ID
agm003394763
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.93
ų
Cell a
4.8859
Å
Cell b
6.3305
Å
Cell c
9.4055
Å
α angle
90.00
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmSb2
Tb
4.00 · 40.0%
Tm
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.8447
eV/atom
Corrected total energy
-52.4084
eV
Raw total energy
-52.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.4457
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1399_spg36

Decomposition

Tb3Tm2Sb3 TbSb

Computed at

2022-02-11 20:39:57.506375

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: agm003394763).

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 agm003394763
data_agm003394763
_cell_length_a     4.88585
_cell_length_b     6.33047
_cell_length_c     9.40553
_cell_angle_alpha  90.00000
_cell_angle_beta   105.05421
_cell_angle_gamma  90.00000
_cell_volume       280.92648
_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 0.99972 0.72767 0.99943 1.00000
  Tb2 Tb 0.80699 0.47580 0.61398 1.00000
  Tb3 Tb 0.19301 0.97580 0.38602 1.00000
  Tb4 Tb 0.00028 0.22767 0.00057 1.00000
  Tm1 Tm 0.39940 0.97786 0.79880 1.00000
  Tm2 Tm 0.60060 0.47786 0.20120 1.00000
  Sb1 Sb 0.42158 0.47735 0.84315 1.00000
  Sb2 Sb 0.80721 0.97567 0.61442 1.00000
  Sb3 Sb 0.19279 0.47567 0.38558 1.00000
  Sb4 Sb 0.57842 0.97735 0.15685 1.00000
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