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Tm2NpO6

Alexandria ALEX

Alex-ID: agm003503548 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Tm2NpO6
Alex-ID
agm003503548
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
259.67
ų
Cell a
5.0332
Å
Cell b
5.0332
Å
Cell c
10.2501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2NpO6
Tm
4.00 · 22.2%
Np
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7825
eV/atom
Corrected total energy
-171.3504
eV
Raw total energy
-162.9229
eV

Electronic Structure

Indirect band gap
0.6847
eV
Direct band gap
0.6848
eV
DOS at Fermi level
-0.3091
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Tm2NpO6

Computed at

2022-03-10 10:59:28.496773

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: agm003503548).

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 agm003503548
data_agm003503548
_cell_length_a     5.03321
_cell_length_b     5.03321
_cell_length_c     10.25007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.66745
_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 0.00000 0.00000 0.33415 1.00000
  Tm2 Tm 0.50000 0.50000 0.83415 1.00000
  Tm3 Tm 0.50000 0.50000 0.16585 1.00000
  Tm4 Tm 0.00000 0.00000 0.66585 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  O1 O 0.31337 0.31337 0.34322 1.00000
  O2 O 0.68663 0.68663 0.34322 1.00000
  O3 O 0.18663 0.81337 0.84322 1.00000
  O4 O 0.81337 0.18663 0.84322 1.00000
  O5 O 0.18663 0.81337 0.15678 1.00000
  O6 O 0.81337 0.18663 0.15678 1.00000
  O7 O 0.31337 0.31337 0.65678 1.00000
  O8 O 0.68663 0.68663 0.65678 1.00000
  O9 O 0.29377 0.29377 0.00000 1.00000
  O10 O 0.70623 0.70623 0.00000 1.00000
  O11 O 0.20623 0.79377 0.50000 1.00000
  O12 O 0.79377 0.20623 0.50000 1.00000
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