TmNbVBi2O9

Alexandria ALEX

Alex-ID: agm010944055 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

TmNbVBi2O9

Alex-ID

agm010944055

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

369.50

Å³

Cell a

5.3799

Cell b

5.4858

Cell c

12.7718

α angle

90.00

β angle

101.39

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TmNbVBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6709

eV/atom

Corrected total energy

-226.8771

Raw total energy

-210.8719

Electronic Structure

Indirect band gap

1.6982

Direct band gap

1.9266

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

TmNbVBi2O9

Computed at

2025-01-24 17:26:13

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: agm010944055).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010944055
data_agm010944055
_cell_length_a     5.37987
_cell_length_b     5.48577
_cell_length_c     12.77184
_cell_angle_alpha  90.00000
_cell_angle_beta   101.39458
_cell_angle_gamma  90.00000
_cell_volume       369.50259
_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
  Tm1 Tm 0.23621 0.97038 0.49915 1.00000
  Tm2 Tm 0.76379 0.47038 0.50085 1.00000
  Nb1 Nb 0.81871 0.02795 0.66690 1.00000
  Nb2 Nb 0.18129 0.52795 0.33310 1.00000
  V1 V 0.67394 0.02593 0.33874 1.00000
  V2 V 0.32606 0.52593 0.66126 1.00000
  Bi1 Bi 0.02948 0.94133 0.10363 1.00000
  Bi2 Bi 0.42834 0.94019 0.89501 1.00000
  Bi3 Bi 0.97052 0.44133 0.89637 1.00000
  Bi4 Bi 0.57166 0.44019 0.10499 1.00000
  O1 O 0.25922 0.20940 0.00119 1.00000
  O2 O 0.75589 0.20803 0.99991 1.00000
  O3 O 0.74078 0.70940 0.99881 1.00000
  O4 O 0.24411 0.70803 0.00010 1.00000
  O5 O 0.64126 0.07056 0.49540 1.00000
  O6 O 0.35874 0.57056 0.50460 1.00000
  O7 O 0.48429 0.34989 0.32800 1.00000
  O8 O 0.65568 0.35055 0.67116 1.00000
  O9 O 0.51571 0.84989 0.67200 1.00000
  O10 O 0.34432 0.85055 0.32884 1.00000
  O11 O 0.98959 0.24687 0.38789 1.00000
  O12 O 0.09984 0.24554 0.61030 1.00000
  O13 O 0.01041 0.74687 0.61211 1.00000
  O14 O 0.90016 0.74554 0.38970 1.00000
  O15 O 0.67816 0.02463 0.20062 1.00000
  O16 O 0.98280 0.01971 0.81229 1.00000
  O17 O 0.32184 0.52463 0.79938 1.00000
  O18 O 0.01720 0.51971 0.18771 1.00000

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