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Ba3Tm2Hf2V2O15

Alexandria ALEX

Alex-ID: agm010179377 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3Tm2Hf2V2O15
Alex-ID
agm010179377
Elements
5
Sites
24
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
333.75
ų
Cell a
5.7169
Å
Cell b
5.7169
Å
Cell c
11.7916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tm2Hf2V2O15
Ba
3.00 · 12.5%
Tm
2.00 · 8.3%
Hf
2.00 · 8.3%
V
2.00 · 8.3%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.2765
eV/atom
Formation energy
-3.2380
eV/atom
Corrected total energy
-204.9393
eV
Raw total energy
-191.0409
eV

Electronic Structure

Indirect band gap
1.2738
eV
Direct band gap
1.2875
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E15_1_spg164

Decomposition

Ba9TmV7O28 Tm4Hf3O12 BaHfO3 HfO2

Computed at

2024-07-12 02:25:33.873964

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: agm010179377).

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 agm010179377
data_agm010179377
_cell_length_a     5.71689
_cell_length_b     5.71689
_cell_length_c     11.79163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       333.75250
_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
  Ba1 Ba 0.66667 0.33333 0.57434 1.00000
  Ba2 Ba 0.33333 0.66667 0.42566 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66667 0.33333 0.25411 1.00000
  Tm2 Tm 0.33333 0.66667 0.74589 1.00000
  Hf1 Hf 0.00000 0.00000 0.29454 1.00000
  Hf2 Hf 0.00000 0.00000 0.70546 1.00000
  V1 V 0.66667 0.33333 0.90515 1.00000
  V2 V 0.33333 0.66667 0.09485 1.00000
  O1 O 0.35047 0.17524 0.37574 1.00000
  O2 O 0.82476 0.64953 0.37574 1.00000
  O3 O 0.82476 0.17524 0.37574 1.00000
  O4 O 0.64953 0.82476 0.62426 1.00000
  O5 O 0.17524 0.35047 0.62426 1.00000
  O6 O 0.17524 0.82476 0.62426 1.00000
  O7 O 0.35252 0.17626 0.81557 1.00000
  O8 O 0.82374 0.64748 0.81557 1.00000
  O9 O 0.82374 0.17626 0.81557 1.00000
  O10 O 0.64748 0.82374 0.18443 1.00000
  O11 O 0.17626 0.35252 0.18443 1.00000
  O12 O 0.17626 0.82374 0.18443 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.50000 0.50000 0.00000 1.00000
  O15 O 0.00000 0.50000 0.00000 1.00000
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