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Tb2PuVN5

Alexandria ALEX

Alex-ID: agm005164159 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2PuVN5
Alex-ID
agm005164159
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
236.93
ų
Cell a
3.4064
Å
Cell b
7.0610
Å
Cell c
10.1502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuVN5
Tb
4.00 · 22.2%
Pu
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.4636
eV/atom
Corrected total energy
-171.3007
eV
Raw total energy
-171.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
8.7489
Total magnetisation
8.0050
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pu3VN6 Tb3(VN3)2 TbN

Computed at

2023-01-17 01:33:54.568153

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: agm005164159).

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 agm005164159
data_agm005164159
_cell_length_a     3.40640
_cell_length_b     7.06096
_cell_length_c     10.15017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.95816
_cell_volume       236.92750
_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 0.86136 0.72272 0.79677 1.00000
  Tb2 Tb 0.10920 0.21840 0.69222 1.00000
  Tb3 Tb 0.13864 0.27728 0.29677 1.00000
  Tb4 Tb 0.89080 0.78160 0.19222 1.00000
  Pu1 Pu 0.79247 0.58494 0.50735 1.00000
  Pu2 Pu 0.20753 0.41506 0.00735 1.00000
  V1 V 0.50812 0.01624 0.96417 1.00000
  V2 V 0.49188 0.98376 0.46417 1.00000
  N1 N 0.37574 0.75147 0.00970 1.00000
  N2 N 0.68691 0.37382 0.87216 1.00000
  N3 N 0.49182 0.98363 0.78985 1.00000
  N4 N 0.28576 0.57152 0.65344 1.00000
  N5 N 0.95899 0.91797 0.53833 1.00000
  N6 N 0.62426 0.24853 0.50970 1.00000
  N7 N 0.31309 0.62618 0.37216 1.00000
  N8 N 0.50818 0.01637 0.28985 1.00000
  N9 N 0.71424 0.42848 0.15344 1.00000
  N10 N 0.04101 0.08203 0.03833 1.00000
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