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CaTb3Ge4

Alexandria ALEX

Alex-ID: agm063740545 · Space group: P-1 (#2)

Basic Information

Formula
CaTb3Ge4
Alex-ID
agm063740545
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.82
ų
Cell a
5.8316
Å
Cell b
8.5075
Å
Cell c
7.9416
Å
α angle
89.92
°
β angle
89.97
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb3Ge4
Ca
2.00 · 12.5%
Tb
6.00 · 37.5%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.8082
eV/atom
Corrected total energy
-81.6680
eV
Raw total energy
-81.6680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
8.8666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_264_spg2

Decomposition

TbGe CaGe

Computed at

2024-10-26 12:04:55.019362

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: agm063740545).

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 agm063740545
data_agm063740545
_cell_length_a     5.83157
_cell_length_b     8.50753
_cell_length_c     7.94157
_cell_angle_alpha  89.91939
_cell_angle_beta   89.96554
_cell_angle_gamma  72.52556
_cell_volume       375.81592
_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 0.71157 0.06966 0.12359 1.00000
  Ca2 Ca 0.28843 0.93034 0.87641 1.00000
  Tb1 Tb 0.70515 0.06811 0.62571 1.00000
  Tb2 Tb 0.29485 0.93189 0.37429 1.00000
  Tb3 Tb 0.79331 0.43070 0.37561 1.00000
  Tb4 Tb 0.79256 0.43057 0.87458 1.00000
  Tb5 Tb 0.20669 0.56930 0.62439 1.00000
  Tb6 Tb 0.20744 0.56943 0.12542 1.00000
  Ge1 Ge 0.87952 0.79123 0.37620 1.00000
  Ge2 Ge 0.62496 0.70497 0.12704 1.00000
  Ge3 Ge 0.62671 0.70589 0.62275 1.00000
  Ge4 Ge 0.86618 0.78597 0.87309 1.00000
  Ge5 Ge 0.13382 0.21403 0.12691 1.00000
  Ge6 Ge 0.37329 0.29411 0.37725 1.00000
  Ge7 Ge 0.37504 0.29503 0.87296 1.00000
  Ge8 Ge 0.12048 0.20877 0.62380 1.00000
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