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CaTbSb

Alexandria ALEX

Alex-ID: agm005688196 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CaTbSb
Alex-ID
agm005688196
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
182.10
ų
Cell a
4.6125
Å
Cell b
4.6125
Å
Cell c
8.5590
Å
α angle
90.00
°
β angle
90.00
°
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
0.0651
eV/atom
Formation energy
-0.7969
eV/atom
Corrected total energy
-26.2947
eV
Raw total energy
-26.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
8.4216
Total magnetisation
0.1213
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Tb5Sb3 Ca5Sb3 Tb

Computed at

2023-06-17 02:14:31.463620

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: agm005688196).

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 agm005688196
data_agm005688196
_cell_length_a     4.61254
_cell_length_b     4.61254
_cell_length_c     8.55898
_cell_angle_alpha  90.00429
_cell_angle_beta   89.99570
_cell_angle_gamma  90.00003
_cell_volume       182.09706
_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 0.25004 0.74996 0.65056 1.00000
  Ca2 Ca 0.74996 0.25004 0.34944 1.00000
  Tb1 Tb 0.74999 0.74999 0.00000 1.00000
  Tb2 Tb 0.25001 0.25001 1.00000 1.00000
  Sb1 Sb 0.75010 0.24990 0.72933 1.00000
  Sb2 Sb 0.24990 0.75010 0.27067 1.00000
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