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Tm2Zr2Np5

Alexandria ALEX

Alex-ID: agm010014647 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Zr2Np5
Alex-ID
agm010014647
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.07
ų
Cell a
3.4463
Å
Cell b
8.1255
Å
Cell c
8.3476
Å
α angle
118.13
°
β angle
95.28
°
γ angle
85.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zr2Np5
Tm
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-88.6311
eV
Raw total energy
-88.6311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_983_spg2

Decomposition

Tm TmZr5 Np

Computed at

2024-03-19 21:13:02

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: agm010014647).

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 agm010014647
data_agm010014647
_cell_length_a     3.44635
_cell_length_b     8.12549
_cell_length_c     8.34763
_cell_angle_alpha  118.12949
_cell_angle_beta   95.28495
_cell_angle_gamma  85.27945
_cell_volume       205.07228
_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 0.67056 0.41407 0.13620 1.00000
  Tm2 Tm 0.32944 0.58593 0.86380 1.00000
  Zr1 Zr 0.23232 0.32249 0.43957 1.00000
  Zr2 Zr 0.76768 0.67751 0.56043 1.00000
  Np1 Np 0.46621 0.00273 0.78298 1.00000
  Np2 Np 0.53379 0.99727 0.21702 1.00000
  Np3 Np 0.92189 0.12350 0.65315 1.00000
  Np4 Np 0.07811 0.87650 0.34685 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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