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CaTb2Pt3

Alexandria ALEX

Alex-ID: agm032241656 · Space group: Immm (#71)

Basic Information

Formula
CaTb2Pt3
Alex-ID
agm032241656
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.06
ų
Cell a
8.5753
Å
Cell b
8.5753
Å
Cell c
8.5753
Å
α angle
146.31
°
β angle
132.13
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2Pt3
Ca
2.00 · 16.7%
Tb
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.1017
eV/atom
Corrected total energy
-72.2822
eV
Raw total energy
-72.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.2846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

CaTbPt2 TbPt

Computed at

2025-04-13 13:35:49

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: agm032241656).

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 agm032241656
data_agm032241656
_cell_length_a     8.57526
_cell_length_b     8.57526
_cell_length_c     8.57526
_cell_angle_alpha  146.30951
_cell_angle_beta   132.12886
_cell_angle_gamma  59.81150
_cell_volume       257.06249
_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 0.66518 0.66518 0.00000 1.00000
  Ca2 Ca 0.33482 0.33482 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.82875 0.32875 0.50000 1.00000
  Tb4 Tb 0.17125 0.67125 0.50000 1.00000
  Pt1 Pt 0.76446 0.50000 0.26446 1.00000
  Pt2 Pt 0.23554 0.50000 0.73554 1.00000
  Pt3 Pt 0.08137 0.83814 0.24323 1.00000
  Pt4 Pt 0.40508 0.16186 0.24323 1.00000
  Pt5 Pt 0.59492 0.83814 0.75677 1.00000
  Pt6 Pt 0.91863 0.16186 0.75677 1.00000
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