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Ca(Tb2Co)4

Alexandria ALEX

Alex-ID: agm097760445 · Space group: Pm (#6)

Basic Information

Formula
Ca(Tb2Co)4
Alex-ID
agm097760445
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
334.47
ų
Cell a
3.5602
Å
Cell b
10.1178
Å
Cell c
10.2477
Å
α angle
64.97
°
β angle
90.09
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tb2Co)4
Ca
1.00 · 7.7%
Tb
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-68.4716
eV
Raw total energy
-68.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
10.0087
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C8_1595_spg1

Decomposition

Tb5Co2 Ca TbCo

Computed at

2025-06-07 06:22:06

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: agm097760445).

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 agm097760445
data_agm097760445
_cell_length_a     3.56024
_cell_length_b     10.11785
_cell_length_c     10.24768
_cell_angle_alpha  64.96901
_cell_angle_beta   90.08932
_cell_angle_gamma  90.11122
_cell_volume       334.47054
_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 0.77125 0.00822 0.97386 1.00000
  Tb1 Tb 0.26925 0.09495 0.27785 1.00000
  Tb2 Tb 0.27231 0.67908 0.02871 1.00000
  Tb3 Tb 0.26908 0.67913 0.69354 1.00000
  Tb4 Tb 0.26610 0.34914 0.68259 1.00000
  Tb5 Tb 0.26616 0.73983 0.35497 1.00000
  Tb6 Tb 0.76891 0.39021 0.36674 1.00000
  Tb7 Tb 0.76816 0.38848 0.98068 1.00000
  Tb8 Tb 0.27262 0.01986 0.62875 1.00000
  Co1 Co 0.77195 0.81736 0.81027 1.00000
  Co2 Co 0.26863 0.38597 0.17217 1.00000
  Co3 Co 0.76639 0.55689 0.54716 1.00000
  Co4 Co 0.76919 0.89087 0.48271 1.00000
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