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Tm2Np2Pb3

Alexandria ALEX

Alex-ID: agm009640192 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Np2Pb3
Alex-ID
agm009640192
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.57
ų
Cell a
6.2668
Å
Cell b
6.2668
Å
Cell c
8.3037
Å
α angle
88.90
°
β angle
88.90
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np2Pb3
Tm
2.00 · 28.6%
Np
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.1560
eV/atom
Corrected total energy
-47.0416
eV
Raw total energy
-47.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
8.0256
Total magnetisation
3.0150
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

TmPb2 Np TmPb

Computed at

2024-04-06 15:01:31

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: agm009640192).

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 agm009640192
data_agm009640192
_cell_length_a     6.26681
_cell_length_b     6.26681
_cell_length_c     8.30367
_cell_angle_alpha  88.90267
_cell_angle_beta   88.90267
_cell_angle_gamma  33.62864
_cell_volume       180.56547
_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 0.42460 0.42460 0.19959 1.00000
  Tm2 Tm 0.57540 0.57540 0.80041 1.00000
  Np1 Np 0.72999 0.72999 0.40975 1.00000
  Np2 Np 0.27001 0.27001 0.59025 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.84821 0.84821 0.89549 1.00000
  Pb3 Pb 0.15179 0.15179 0.10451 1.00000
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