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Ca3TbCd2

Alexandria ALEX

Alex-ID: agm005609076 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ca3TbCd2
Alex-ID
agm005609076
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
373.01
ų
Cell a
5.2931
Å
Cell b
7.0271
Å
Cell c
10.0284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TbCd2
Ca
6.00 · 50.0%
Tb
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.2051
eV/atom
Corrected total energy
-27.4319
eV
Raw total energy
-27.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Ca3TbCd4 Ca5Cd3 Tb

Computed at

2023-08-07 06:49:00.235724

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: agm005609076).

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 agm005609076
data_agm005609076
_cell_length_a     5.29311
_cell_length_b     7.02711
_cell_length_c     10.02842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.00946
_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 0.46209 0.94876 1.00000
  Ca2 Ca 0.00000 0.96209 0.05124 1.00000
  Ca3 Ca 0.50000 0.67202 0.18706 1.00000
  Ca4 Ca 0.50000 0.17202 0.81294 1.00000
  Ca5 Ca 0.00000 0.33040 0.31871 1.00000
  Ca6 Ca 0.00000 0.83040 0.68129 1.00000
  Tb1 Tb 0.50000 0.53632 0.54675 1.00000
  Tb2 Tb 0.50000 0.03632 0.45325 1.00000
  Cd1 Cd 0.50000 0.70729 0.85391 1.00000
  Cd2 Cd 0.50000 0.20729 0.14609 1.00000
  Cd3 Cd 0.00000 0.29188 0.63367 1.00000
  Cd4 Cd 0.00000 0.79188 0.36633 1.00000
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