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Ca2Tb5Sb3H2

Alexandria ALEX

Alex-ID: agm006397136 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Tb5Sb3H2
Alex-ID
agm006397136
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
295.32
ų
Cell a
13.8357
Å
Cell b
13.8357
Å
Cell c
13.8357
Å
α angle
160.49
°
β angle
160.49
°
γ angle
27.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Sb3H2
Ca
2.00 · 16.7%
Tb
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-54.6908
eV
Raw total energy
-54.6908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.0254
Total magnetisation
0.0944
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

Tb5Sb3 Ca5Sb3 TbH2 Tb

Computed at

2024-02-26 19:07:18

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: agm006397136).

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 agm006397136
data_agm006397136
_cell_length_a     13.83567
_cell_length_b     13.83567
_cell_length_c     13.83567
_cell_angle_alpha  160.48863
_cell_angle_beta   160.48863
_cell_angle_gamma  27.72995
_cell_volume       295.31616
_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 0.70377 0.70377 0.00000 1.00000
  Ca2 Ca 0.29623 0.29623 0.00000 1.00000
  Tb1 Tb 0.59194 0.09194 0.50000 1.00000
  Tb2 Tb 0.40806 0.90806 0.50000 1.00000
  Tb3 Tb 0.09194 0.59194 0.50000 1.00000
  Tb4 Tb 0.90806 0.40806 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17727 0.17727 0.00000 1.00000
  Sb2 Sb 0.82273 0.82273 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41531 0.41531 0.00000 1.00000
  H2 H 0.58469 0.58469 0.00000 1.00000
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