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Ba2TmVN4

Alexandria ALEX

Alex-ID: agm004770592 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ba2TmVN4
Alex-ID
agm004770592
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
355.14
ų
Cell a
5.5862
Å
Cell b
6.5885
Å
Cell c
11.0142
Å
α angle
83.83
°
β angle
75.31
°
γ angle
64.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmVN4
Ba
4.00 · 25.0%
Tm
2.00 · 12.5%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5814
eV/atom
Formation energy
-0.8442
eV/atom
Corrected total energy
-111.9986
eV
Raw total energy
-111.9986
eV

Electronic Structure

Indirect band gap
0.8545
eV
Direct band gap
0.8545
eV
DOS at Fermi level
-0.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Ba2VN3 TmN

Computed at

2022-07-18 13:07:07.897584

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: agm004770592).

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 agm004770592
data_agm004770592
_cell_length_a     5.58620
_cell_length_b     6.58848
_cell_length_c     11.01423
_cell_angle_alpha  83.82841
_cell_angle_beta   75.30993
_cell_angle_gamma  64.91658
_cell_volume       355.14251
_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 0.18696 0.00000 0.62608 1.00000
  Ba2 Ba 0.81304 0.00000 0.37392 1.00000
  Ba3 Ba 0.56304 0.50000 0.87392 1.00000
  Ba4 Ba 0.93696 0.50000 0.12608 1.00000
  Tm1 Tm 0.75000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  N1 N 0.34556 0.80912 0.08118 1.00000
  N2 N 0.23586 0.19088 0.91882 1.00000
  N3 N 0.84532 0.80912 0.91882 1.00000
  N4 N 0.57326 0.19088 0.08118 1.00000
  N5 N 0.40444 0.69088 0.41882 1.00000
  N6 N 0.51414 0.30912 0.58118 1.00000
  N7 N 0.90468 0.69088 0.58118 1.00000
  N8 N 0.17674 0.30912 0.41882 1.00000
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