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CaTbSb

Alexandria ALEX

Alex-ID: agm070340232 · Space group: I4/mmm (#139)

Basic Information

Formula
CaTbSb
Alex-ID
agm070340232
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.98
ų
Cell a
4.6294
Å
Cell b
4.6294
Å
Cell c
9.0986
Å
α angle
75.29
°
β angle
104.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTbSb
Ca
2.00 · 33.3%
Tb
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.8269
eV/atom
Corrected total energy
-26.4747
eV
Raw total energy
-26.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
4.8189
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC_10882_spg69

Decomposition

Tb5Sb3 Ca5Sb3 Tb

Computed at

2025-04-14 23:46:30

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: agm070340232).

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 agm070340232
data_agm070340232
_cell_length_a     4.62943
_cell_length_b     4.62943
_cell_length_c     9.09859
_cell_angle_alpha  75.28657
_cell_angle_beta   104.71343
_cell_angle_gamma  89.99786
_cell_volume       181.98343
_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
  Ca1 Ca 0.32536 0.67464 0.14994 1.00000
  Ca2 Ca 0.67464 0.32536 0.85006 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.13497 0.86503 0.77060 1.00000
  Sb2 Sb 0.86503 0.13497 0.22940 1.00000
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