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ThMn(VN2)2

Alexandria ALEX

Alex-ID: agm017493871 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThMn(VN2)2
Alex-ID
agm017493871
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
180.60
ų
Cell a
6.3330
Å
Cell b
6.3330
Å
Cell c
6.3330
Å
α angle
119.65
°
β angle
119.60
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn(VN2)2
Th
2.00 · 12.5%
Mn
2.00 · 12.5%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4079
eV/atom
Formation energy
-0.9313
eV/atom
Corrected total energy
-148.1785
eV
Raw total energy
-148.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
9.5225
Total magnetisation
10.8337
μB

Additional Information

Prototype ID

ABC2D4_985_spg5

Decomposition

ThMnN2 VN

Computed at

2024-08-14 14:55:27.369407

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: agm017493871).

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 agm017493871
data_agm017493871
_cell_length_a     6.33299
_cell_length_b     6.33299
_cell_length_c     6.33299
_cell_angle_alpha  119.65190
_cell_angle_beta   119.60369
_cell_angle_gamma  90.64590
_cell_volume       180.59980
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24906 0.21365 0.46459 1.00000
  N2 N 0.24906 0.78447 0.03541 1.00000
  N3 N 0.75094 0.21553 0.96459 1.00000
  N4 N 0.75094 0.78635 0.53541 1.00000
  N5 N 0.78313 0.76838 0.01475 1.00000
  N6 N 0.25363 0.76838 0.48525 1.00000
  N7 N 0.74637 0.23162 0.51475 1.00000
  N8 N 0.21687 0.23162 0.98525 1.00000
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