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Tm2Np5V2

Alexandria ALEX

Alex-ID: agm009784565 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np5V2
Alex-ID
agm009784565
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.48
ų
Cell a
5.1197
Å
Cell b
5.9029
Å
Cell c
6.4504
Å
α angle
111.97
°
β angle
84.42
°
γ angle
95.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np5V2
Tm
2.00 · 22.2%
Np
5.00 · 55.6%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.2210
eV/atom
Corrected total energy
-89.8949
eV
Raw total energy
-89.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.1604
Total magnetisation
0.0168
μB

Additional Information

Prototype ID

A2B2C5_744_spg2

Decomposition

Tm Np V

Computed at

2024-04-06 15:02:55

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: agm009784565).

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 agm009784565
data_agm009784565
_cell_length_a     5.11970
_cell_length_b     5.90293
_cell_length_c     6.45041
_cell_angle_alpha  111.97163
_cell_angle_beta   84.42400
_cell_angle_gamma  95.80539
_cell_volume       179.48153
_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
  Tm1 Tm 0.76421 0.82757 0.38658 1.00000
  Tm2 Tm 0.23579 0.17243 0.61342 1.00000
  Np1 Np 0.69287 0.27596 0.95874 1.00000
  Np2 Np 0.30713 0.72404 0.04126 1.00000
  Np3 Np 0.27483 0.38199 0.18614 1.00000
  Np4 Np 0.72517 0.61801 0.81386 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  V1 V 0.74940 0.37845 0.45745 1.00000
  V2 V 0.25060 0.62155 0.54255 1.00000
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