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Tm2Np5Pd2

Alexandria ALEX

Alex-ID: agm009829068 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np5Pd2
Alex-ID
agm009829068
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.14
ų
Cell a
3.4350
Å
Cell b
4.7348
Å
Cell c
11.5542
Å
α angle
89.50
°
β angle
99.73
°
γ angle
91.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np5Pd2
Tm
2.00 · 22.2%
Np
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2066
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-86.0250
eV
Raw total energy
-86.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_711_spg65

Decomposition

Np TmPd

Computed at

2024-03-31 15:46:44

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: agm009829068).

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 agm009829068
data_agm009829068
_cell_length_a     3.43500
_cell_length_b     4.73481
_cell_length_c     11.55424
_cell_angle_alpha  89.49983
_cell_angle_beta   99.72671
_cell_angle_gamma  91.64338
_cell_volume       185.13995
_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 0.56465 0.75125 0.61069 1.00000
  Tm2 Tm 0.43535 0.24875 0.38931 1.00000
  Np1 Np 0.66401 0.25990 0.83016 1.00000
  Np2 Np 0.33599 0.74010 0.16984 1.00000
  Np3 Np 0.81190 0.38283 0.13290 1.00000
  Np4 Np 0.18810 0.61717 0.86711 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.94243 0.74409 0.39621 1.00000
  Pd2 Pd 0.05757 0.25591 0.60379 1.00000
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