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Tm2Np3Sc2

Alexandria ALEX

Alex-ID: agm009687745 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np3Sc2
Alex-ID
agm009687745
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.59
ų
Cell a
3.3806
Å
Cell b
6.2783
Å
Cell c
8.0436
Å
α angle
97.54
°
β angle
78.09
°
γ angle
92.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np3Sc2
Tm
2.00 · 28.6%
Np
3.00 · 42.9%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
0.2049
eV/atom
Corrected total energy
-58.9942
eV
Raw total energy
-58.9942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.9831
Total magnetisation
0.1449
μB

Additional Information

Prototype ID

A2B2C3_587_spg12

Decomposition

Tm Np Sc

Computed at

2024-04-01 09:36:50

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: agm009687745).

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 agm009687745
data_agm009687745
_cell_length_a     3.38056
_cell_length_b     6.27832
_cell_length_c     8.04357
_cell_angle_alpha  97.53637
_cell_angle_beta   78.08589
_cell_angle_gamma  92.10407
_cell_volume       165.58992
_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 0.86564 0.18881 0.67429 1.00000
  Tm2 Tm 0.13436 0.81119 0.32571 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.75889 0.64037 0.00104 1.00000
  Np3 Np 0.24111 0.35963 0.99896 1.00000
  Sc1 Sc 0.57232 0.32239 0.31096 1.00000
  Sc2 Sc 0.42768 0.67761 0.68904 1.00000
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