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Tb2VMoN5

Alexandria ALEX

Alex-ID: agm005163349 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb2VMoN5
Alex-ID
agm005163349
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
213.50
ų
Cell a
3.2471
Å
Cell b
6.6918
Å
Cell c
10.1282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2VMoN5
Tb
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-1.2794
eV/atom
Corrected total energy
-160.9821
eV
Raw total energy
-160.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0769
eV
DOS at Fermi level
7.8531
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Tb2MoN4 VN

Computed at

2023-01-17 00:31:33.290402

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: agm005163349).

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 agm005163349
data_agm005163349
_cell_length_a     3.24706
_cell_length_b     6.69180
_cell_length_c     10.12820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.04092
_cell_volume       213.49735
_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 0.85498 0.70997 0.79284 1.00000
  Tb2 Tb 0.10649 0.21299 0.69448 1.00000
  Tb3 Tb 0.14502 0.29003 0.29284 1.00000
  Tb4 Tb 0.89351 0.78701 0.19448 1.00000
  V1 V 0.52941 0.05883 0.95998 1.00000
  V2 V 0.47059 0.94117 0.45998 1.00000
  Mo1 Mo 0.77888 0.55777 0.51305 1.00000
  Mo2 Mo 0.22112 0.44223 0.01305 1.00000
  N1 N 0.36949 0.73898 0.00248 1.00000
  N2 N 0.67997 0.35994 0.87753 1.00000
  N3 N 0.48976 0.97952 0.78747 1.00000
  N4 N 0.28183 0.56367 0.64778 1.00000
  N5 N 0.95177 0.90355 0.54835 1.00000
  N6 N 0.63051 0.26102 0.50248 1.00000
  N7 N 0.32003 0.64006 0.37753 1.00000
  N8 N 0.51024 0.02048 0.28747 1.00000
  N9 N 0.71817 0.43633 0.14778 1.00000
  N10 N 0.04823 0.09645 0.04835 1.00000
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