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TbMn3V5

Alexandria ALEX

Alex-ID: agm012840897 · Space group: P-1 (#2)

Basic Information

Formula
TbMn3V5
Alex-ID
agm012840897
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.83
ų
Cell a
5.3014
Å
Cell b
6.5670
Å
Cell c
8.4239
Å
α angle
84.98
°
β angle
77.32
°
γ angle
68.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn3V5
Tb
2.00 · 11.1%
Mn
6.00 · 33.3%
V
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3573
eV/atom
Formation energy
0.1418
eV/atom
Corrected total energy
-152.9151
eV
Raw total energy
-152.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
21.1498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1034_spg2

Decomposition

Mn2V3 MnV2 Tb

Computed at

2024-07-14 10:20:21.911949

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: agm012840897).

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 agm012840897
data_agm012840897
_cell_length_a     5.30141
_cell_length_b     6.56696
_cell_length_c     8.42393
_cell_angle_alpha  84.97634
_cell_angle_beta   77.32104
_cell_angle_gamma  68.29843
_cell_volume       265.83396
_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 0.98419 0.71134 0.31136 1.00000
  Tb2 Tb 0.01581 0.28866 0.68864 1.00000
  Mn1 Mn 0.61388 0.55595 0.22031 1.00000
  Mn2 Mn 0.68560 0.07715 0.55973 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.38612 0.44405 0.77969 1.00000
  Mn6 Mn 0.31440 0.92285 0.44027 1.00000
  V1 V 0.56410 0.04716 0.85069 1.00000
  V2 V 0.63786 0.30861 0.04388 1.00000
  V3 V 0.86421 0.68209 0.95007 1.00000
  V4 V 0.57259 0.76407 0.65016 1.00000
  V5 V 0.42741 0.23593 0.34984 1.00000
  V6 V 0.13579 0.31791 0.04993 1.00000
  V7 V 0.06091 0.78873 0.67210 1.00000
  V8 V 0.36214 0.69139 0.95612 1.00000
  V9 V 0.43590 0.95284 0.14931 1.00000
  V10 V 0.93909 0.21127 0.32790 1.00000
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