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Y2(TmNp3)3

Alexandria ALEX

Alex-ID: agm012298484 · Space group: P-1 (#2)

Basic Information

Formula
Y2(TmNp3)3
Alex-ID
agm012298484
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.05
ų
Cell a
6.1054
Å
Cell b
7.7861
Å
Cell c
9.7398
Å
α angle
89.62
°
β angle
93.57
°
γ angle
132.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(TmNp3)3
Y
2.00 · 14.3%
Tm
3.00 · 21.4%
Np
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
0.2976
eV/atom
Corrected total energy
-138.6414
eV
Raw total energy
-138.6414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
32.4962
Total magnetisation
5.2565
μB

Additional Information

Prototype ID

A2B3C9_1629_spg2

Decomposition

Y5Tm YTm2 Np

Computed at

2024-06-29 01:13:35.869401

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: agm012298484).

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 agm012298484
data_agm012298484
_cell_length_a     6.10544
_cell_length_b     7.78609
_cell_length_c     9.73977
_cell_angle_alpha  89.61573
_cell_angle_beta   93.56825
_cell_angle_gamma  132.91137
_cell_volume       338.04745
_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
  Y1 Y 0.55103 0.02660 0.82427 1.00000
  Y2 Y 0.44897 0.97340 0.17573 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.66600 0.52646 0.19850 1.00000
  Tm3 Tm 0.33400 0.47354 0.80150 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.38354 0.23364 0.55225 1.00000
  Np3 Np 0.61646 0.76636 0.44775 1.00000
  Np4 Np 0.09882 0.45829 0.10839 1.00000
  Np5 Np 0.90118 0.54171 0.89161 1.00000
  Np6 Np 0.91343 0.54719 0.63906 1.00000
  Np7 Np 0.08657 0.45281 0.36094 1.00000
  Np8 Np 0.94193 0.87046 0.65686 1.00000
  Np9 Np 0.05807 0.12954 0.34314 1.00000
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