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Tb4ZnCo3

Alexandria ALEX

Alex-ID: agm006106915 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Tb4ZnCo3
Alex-ID
agm006106915
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
169.58
ų
Cell a
4.0046
Å
Cell b
4.0551
Å
Cell c
10.4426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ZnCo3
Co
3.00 · 37.5%
Zn
1.00 · 12.5%
Tb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-42.6900
eV
Raw total energy
-42.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.3028
Total magnetisation
1.3853
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Tb2ZnCo2 Tb5Co2 TbCo

Computed at

2023-09-22 22:51:03.685438

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: agm006106915).

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 agm006106915
data_agm006106915
_cell_length_a     4.00460
_cell_length_b     4.05511
_cell_length_c     10.44256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.57792
_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
  Co1 Co 0.00000 0.50000 0.55487 1.00000
  Co2 Co 0.00000 0.00000 0.45016 1.00000
  Co3 Co 0.50000 0.00000 0.92947 1.00000
  Zn1 Zn 0.50000 0.50000 0.06463 1.00000
  Tb1 Tb 0.50000 0.50000 0.36603 1.00000
  Tb2 Tb 0.00000 0.50000 0.85009 1.00000
  Tb3 Tb 0.00000 0.00000 0.14121 1.00000
  Tb4 Tb 0.50000 0.00000 0.64354 1.00000
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