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Ca2TbPt3

Alexandria ALEX

Alex-ID: agm005707758 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2TbPt3
Alex-ID
agm005707758
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.70
ų
Cell a
4.9330
Å
Cell b
7.8210
Å
Cell c
7.0388
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbPt3
Ca
4.00 · 33.3%
Tb
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.0019
eV/atom
Corrected total energy
-65.8233
eV
Raw total energy
-65.8233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.7210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ca2Pt3 CaTbPt2 Ca3Pt2

Computed at

2023-08-29 12:04:24.093027

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: agm005707758).

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 agm005707758
data_agm005707758
_cell_length_a     4.93304
_cell_length_b     7.82096
_cell_length_c     7.03875
_cell_angle_alpha  89.99721
_cell_angle_beta   89.99117
_cell_angle_gamma  71.61664
_cell_volume       257.70426
_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 0.33354 0.33292 0.50000 1.00000
  Ca4 Ca 0.66646 0.66708 0.50000 1.00000
  Tb1 Tb 0.33711 0.32578 1.00000 1.00000
  Tb2 Tb 0.66289 0.67422 0.00000 1.00000
  Pt1 Pt 0.82754 0.34474 0.76588 1.00000
  Pt2 Pt 0.49961 1.00000 0.24521 1.00000
  Pt3 Pt 0.17246 0.65526 0.23412 1.00000
  Pt4 Pt 0.82772 0.34474 0.23412 1.00000
  Pt5 Pt 0.17228 0.65526 0.76588 1.00000
  Pt6 Pt 0.50040 0.00000 0.75479 1.00000
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