Navigation

HEAS Data Platform · Materials Science Database

Ca2TbCu3

Alexandria ALEX

Alex-ID: agm040140915 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca2TbCu3
Alex-ID
agm040140915
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
528.48
ų
Cell a
15.3847
Å
Cell b
15.3847
Å
Cell c
4.9670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbCu3
Ca
8.00 · 33.3%
Tb
4.00 · 16.7%
Cu
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.0882
eV/atom
Corrected total energy
-86.5818
eV
Raw total energy
-86.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
16.7104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Ca2Cu TbCu2

Computed at

2025-04-13 14:11:19

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: agm040140915).

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 agm040140915
data_agm040140915
_cell_length_a     15.38472
_cell_length_b     15.38472
_cell_length_c     4.96698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.28649
_cell_volume       528.48150
_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 0.37348 0.62652 0.75000 1.00000
  Ca2 Ca 0.79489 0.20511 0.25000 1.00000
  Ca3 Ca 0.20511 0.79489 0.75000 1.00000
  Ca4 Ca 0.62652 0.37348 0.25000 1.00000
  Ca5 Ca 0.12384 0.87616 0.25000 1.00000
  Ca6 Ca 0.04112 0.95888 0.75000 1.00000
  Ca7 Ca 0.95888 0.04112 0.25000 1.00000
  Ca8 Ca 0.87616 0.12384 0.75000 1.00000
  Tb1 Tb 0.28896 0.71104 0.25000 1.00000
  Tb2 Tb 0.71104 0.28896 0.75000 1.00000
  Tb3 Tb 0.54272 0.45728 0.75000 1.00000
  Tb4 Tb 0.45728 0.54272 0.25000 1.00000
  Cu1 Cu 0.05530 0.48064 0.75000 1.00000
  Cu2 Cu 0.51936 0.94470 0.75000 1.00000
  Cu3 Cu 0.94470 0.51936 0.25000 1.00000
  Cu4 Cu 0.48064 0.05530 0.25000 1.00000
  Cu5 Cu 0.85353 0.60174 0.75000 1.00000
  Cu6 Cu 0.39826 0.14647 0.75000 1.00000
  Cu7 Cu 0.31946 0.24343 0.25000 1.00000
  Cu8 Cu 0.75657 0.68054 0.25000 1.00000
  Cu9 Cu 0.68054 0.75657 0.75000 1.00000
  Cu10 Cu 0.24343 0.31946 0.75000 1.00000
  Cu11 Cu 0.14647 0.39826 0.25000 1.00000
  Cu12 Cu 0.60174 0.85353 0.25000 1.00000
Get direct link