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Tb6Mn2Cd

Alexandria ALEX

Alex-ID: agm005698780 · Space group: Immm (#71)

Basic Information

Formula
Tb6Mn2Cd
Alex-ID
agm005698780
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
464.68
ų
Cell a
8.4532
Å
Cell b
8.4532
Å
Cell c
8.4532
Å
α angle
107.99
°
β angle
109.53
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Mn2Cd
Tb
12.00 · 66.7%
Mn
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-94.3621
eV
Raw total energy
-94.3621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
18.8192
Total magnetisation
3.4357
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tb2Cd Tb Mn

Computed at

2023-07-08 18:26:20.260522

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: agm005698780).

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 agm005698780
data_agm005698780
_cell_length_a     8.45319
_cell_length_b     8.45319
_cell_length_c     8.45319
_cell_angle_alpha  107.98750
_cell_angle_beta   109.52772
_cell_angle_gamma  110.91163
_cell_volume       464.68380
_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
  Tb1 Tb 0.52423 0.71323 0.81100 1.00000
  Tb2 Tb 0.47577 0.28677 0.18900 1.00000
  Tb3 Tb 0.09777 0.28677 0.81100 1.00000
  Tb4 Tb 0.90223 0.71323 0.18900 1.00000
  Tb5 Tb 0.78084 0.77357 0.55441 1.00000
  Tb6 Tb 0.21916 0.22643 0.44559 1.00000
  Tb7 Tb 0.21916 0.77357 0.99273 1.00000
  Tb8 Tb 0.78084 0.22643 0.00727 1.00000
  Tb9 Tb 0.70966 0.39797 0.68831 1.00000
  Tb10 Tb 0.29034 0.60203 0.31169 1.00000
  Tb11 Tb 0.29034 0.97865 0.68831 1.00000
  Tb12 Tb 0.70966 0.02135 0.31169 1.00000
  Mn1 Mn 0.50000 0.39534 0.89534 1.00000
  Mn2 Mn 0.50000 0.60466 0.10466 1.00000
  Mn3 Mn 0.60958 0.00000 0.60958 1.00000
  Mn4 Mn 0.39042 1.00000 0.39042 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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