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Tb2MnVN5

Alexandria ALEX

Alex-ID: agm005163755 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2MnVN5
Alex-ID
agm005163755
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
214.10
ų
Cell a
3.2414
Å
Cell b
6.9446
Å
Cell c
9.7813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MnVN5
Tb
4.00 · 22.2%
Mn
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-1.2282
eV/atom
Corrected total energy
-156.7379
eV
Raw total energy
-156.7379
eV

Electronic Structure

Indirect band gap
0.0999
eV
Direct band gap
0.0999
eV
DOS at Fermi level
2.6578
Total magnetisation
5.9744
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Tb2MnN3 TbN6 Tb3(VN3)2 MnN

Computed at

2023-01-25 20:47:12.047386

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: agm005163755).

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 agm005163755
data_agm005163755
_cell_length_a     3.24139
_cell_length_b     6.94460
_cell_length_c     9.78127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49586
_cell_volume       214.09851
_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 0.86542 0.73084 0.81114 1.00000
  Tb2 Tb 0.11672 0.23345 0.67193 1.00000
  Tb3 Tb 0.13458 0.26916 0.31114 1.00000
  Tb4 Tb 0.88328 0.76655 0.17193 1.00000
  Mn1 Mn 0.78766 0.57532 0.52591 1.00000
  Mn2 Mn 0.21234 0.42468 0.02591 1.00000
  V1 V 0.56098 0.12197 0.94601 1.00000
  V2 V 0.43902 0.87803 0.44601 1.00000
  N1 N 0.35096 0.70192 0.00320 1.00000
  N2 N 0.68869 0.37738 0.88520 1.00000
  N3 N 0.49996 0.99992 0.78814 1.00000
  N4 N 0.28881 0.57761 0.65435 1.00000
  N5 N 0.95046 0.90092 0.53809 1.00000
  N6 N 0.64904 0.29808 0.50320 1.00000
  N7 N 0.31131 0.62262 0.38520 1.00000
  N8 N 0.50004 0.00008 0.28814 1.00000
  N9 N 0.71119 0.42239 0.15435 1.00000
  N10 N 0.04954 0.09908 0.03809 1.00000
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