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HEAS Data Platform · Materials Science Database

Ca5Tb

Alexandria ALEX

Alex-ID: agm040555641 · Space group: Cmcm (#63)

Basic Information

Formula
Ca5Tb
Alex-ID
agm040555641
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
479.69
ų
Cell a
8.5981
Å
Cell b
8.5981
Å
Cell c
10.7475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Tb
Ca
10.00 · 83.3%
Tb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-28.2276
eV
Raw total energy
-28.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
17.8355
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5_618_spg63

Decomposition

Tb Ca

Computed at

2025-04-13 13:24:15

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: agm040555641).

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 agm040555641
data_agm040555641
_cell_length_a     8.59807
_cell_length_b     8.59807
_cell_length_c     10.74755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.86153
_cell_volume       479.69322
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.49595 0.50405 0.25000 1.00000
  Ca4 Ca 0.50405 0.49595 0.75000 1.00000
  Ca5 Ca 0.33148 0.66852 0.00021 1.00000
  Ca6 Ca 0.83006 0.16994 0.75000 1.00000
  Ca7 Ca 0.33148 0.66852 0.49979 1.00000
  Ca8 Ca 0.16994 0.83006 0.25000 1.00000
  Ca9 Ca 0.66852 0.33148 0.99979 1.00000
  Ca10 Ca 0.66852 0.33148 0.50021 1.00000
  Tb1 Tb 0.83547 0.16453 0.25000 1.00000
  Tb2 Tb 0.16453 0.83547 0.75000 1.00000
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