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HEAS Data Platform · Materials Science Database

Tb4MnTl

Alexandria ALEX

Alex-ID: agm005809400 · Space group: C2/c (#15)

Basic Information

Formula
Tb4MnTl
Alex-ID
agm005809400
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.96
ų
Cell a
6.0818
Å
Cell b
7.8221
Å
Cell c
7.8221
Å
α angle
111.80
°
β angle
99.27
°
γ angle
99.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4MnTl
Tb
8.00 · 66.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-61.0019
eV
Raw total energy
-61.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
14.1420
Total magnetisation
1.1719
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Tb5Tl3 Tb Mn

Computed at

2023-07-30 11:15:54.240164

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: agm005809400).

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 agm005809400
data_agm005809400
_cell_length_a     6.08180
_cell_length_b     7.82211
_cell_length_c     7.82211
_cell_angle_alpha  111.79512
_cell_angle_beta   99.26672
_cell_angle_gamma  99.26672
_cell_volume       330.96028
_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 0.89212 0.64045 0.79959 1.00000
  Tb2 Tb 0.04393 0.94199 0.27250 1.00000
  Tb3 Tb 0.60788 0.20041 0.35955 1.00000
  Tb4 Tb 0.45607 0.72750 0.05801 1.00000
  Tb5 Tb 0.54393 0.27250 0.94199 1.00000
  Tb6 Tb 0.39212 0.79959 0.64045 1.00000
  Tb7 Tb 0.95607 0.05801 0.72750 1.00000
  Tb8 Tb 0.10788 0.35955 0.20041 1.00000
  Mn1 Mn 0.25000 0.99946 0.00054 1.00000
  Mn2 Mn 0.75000 0.00054 0.99946 1.00000
  Tl1 Tl 0.75000 0.62501 0.37499 1.00000
  Tl2 Tl 0.25000 0.37499 0.62501 1.00000
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