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Tm5(NpTi)2

Alexandria ALEX

Alex-ID: agm009383579 · Space group: P-1 (#2)

Basic Information

Formula
Tm5(NpTi)2
Alex-ID
agm009383579
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.25
ų
Cell a
5.9241
Å
Cell b
6.5684
Å
Cell c
5.9247
Å
α angle
80.76
°
β angle
95.09
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(NpTi)2
Tm
5.00 · 55.6%
Np
2.00 · 22.2%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2976
eV/atom
Formation energy
0.2976
eV/atom
Corrected total energy
-61.3506
eV
Raw total energy
-61.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
17.1556
Total magnetisation
7.1417
μB

Additional Information

Prototype ID

A2B2C5_614_spg2

Decomposition

Tm Np Ti

Computed at

2024-03-19 01:02:07

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: agm009383579).

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 agm009383579
data_agm009383579
_cell_length_a     5.92407
_cell_length_b     6.56841
_cell_length_c     5.92466
_cell_angle_alpha  80.75550
_cell_angle_beta   95.08872
_cell_angle_gamma  87.46651
_cell_volume       226.24667
_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 0.63012 0.35590 0.70368 1.00000
  Tm2 Tm 0.36988 0.64410 0.29632 1.00000
  Tm3 Tm 0.53083 0.14108 0.23780 1.00000
  Tm4 Tm 0.46917 0.85892 0.76220 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.10371 0.49669 0.82097 1.00000
  Np2 Np 0.89629 0.50331 0.17903 1.00000
  Ti1 Ti 0.07456 0.20216 0.47499 1.00000
  Ti2 Ti 0.92544 0.79784 0.52501 1.00000
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