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Tm2Np7

Alexandria ALEX

Alex-ID: agm009012898 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np7
Alex-ID
agm009012898
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.29
ų
Cell a
5.0815
Å
Cell b
5.7707
Å
Cell c
8.7724
Å
α angle
67.31
°
β angle
55.33
°
γ angle
71.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np7
Tm
2.00 · 22.2%
Np
7.00 · 77.8%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
0.2541
eV/atom
Corrected total energy
-97.2416
eV
Raw total energy
-97.2416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.9812
Total magnetisation
1.7864
μB

Additional Information

Prototype ID

A2B7_158_spg12

Decomposition

Np Tm

Computed at

2024-03-08 20:11:30.611934

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: agm009012898).

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 agm009012898
data_agm009012898
_cell_length_a     5.08151
_cell_length_b     5.77074
_cell_length_c     8.77242
_cell_angle_alpha  67.31401
_cell_angle_beta   55.32715
_cell_angle_gamma  71.03003
_cell_volume       193.29071
_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 0.62873 0.88876 0.65800 1.00000
  Tm2 Tm 0.37127 0.11124 0.34200 1.00000
  Np1 Np 0.27947 0.32652 0.95921 1.00000
  Np2 Np 0.72053 0.67348 0.04079 1.00000
  Np3 Np 0.13418 0.72960 0.25193 1.00000
  Np4 Np 0.86582 0.27040 0.74807 1.00000
  Np5 Np 0.73717 0.48063 0.33982 1.00000
  Np6 Np 0.26283 0.51937 0.66018 1.00000
  Np7 Np 0.00000 0.00000 0.00000 1.00000
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