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Tm6Np2B

Alexandria ALEX

Alex-ID: agm097154356 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm6Np2B
Alex-ID
agm097154356
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.17
ų
Cell a
5.0282
Å
Cell b
5.0282
Å
Cell c
9.7367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Np2B
Tm
6.00 · 66.7%
Np
2.00 · 22.2%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4651
eV/atom
Formation energy
0.3557
eV/atom
Corrected total energy
-56.1869
eV
Raw total energy
-56.1869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4749
Total magnetisation
9.4648
μB

Additional Information

Prototype ID

AB2C6_6276_spg12

Decomposition

Tm Np TmB2

Computed at

2025-04-06 17:34:00

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: agm097154356).

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 agm097154356
data_agm097154356
_cell_length_a     5.02818
_cell_length_b     5.02818
_cell_length_c     9.73667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.16878
_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 0.50000 0.50000 0.74309 1.00000
  Tm2 Tm 0.50000 0.50000 0.25691 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.73039 1.00000
  Np2 Np 0.00000 0.00000 0.26961 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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