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Tb3Mn7B2

Alexandria ALEX

Alex-ID: agm025482045 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Mn7B2
Alex-ID
agm025482045
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.67
ų
Cell a
7.8600
Å
Cell b
7.8600
Å
Cell c
7.8600
Å
α angle
39.22
°
β angle
39.22
°
γ angle
39.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Mn7B2
Tb
3.00 · 25.0%
Mn
7.00 · 58.3%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-92.8693
eV
Raw total energy
-92.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
9.3900
Total magnetisation
9.8925
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Mn2B Tb Mn

Computed at

2025-05-15 10:29:43

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: agm025482045).

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 agm025482045
data_agm025482045
_cell_length_a     7.85998
_cell_length_b     7.85998
_cell_length_c     7.85998
_cell_angle_alpha  39.22128
_cell_angle_beta   39.22128
_cell_angle_gamma  39.22128
_cell_volume       174.67397
_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 0.35676 0.35676 0.35676 1.00000
  Tb2 Tb 0.64324 0.64324 0.64324 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.93377 0.93377 0.42810 1.00000
  Mn2 Mn 0.42810 0.93377 0.93377 1.00000
  Mn3 Mn 0.93377 0.42810 0.93377 1.00000
  Mn4 Mn 0.06623 0.57190 0.06623 1.00000
  Mn5 Mn 0.57190 0.06623 0.06623 1.00000
  Mn6 Mn 0.06623 0.06623 0.57190 1.00000
  Mn7 Mn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.16731 0.16731 0.16731 1.00000
  B2 B 0.83269 0.83269 0.83269 1.00000
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