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Pm(NpTe2)3

Alexandria ALEX

Alex-ID: agm012789481 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm(NpTe2)3
Alex-ID
agm012789481
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
673.30
ų
Cell a
4.3815
Å
Cell b
12.4572
Å
Cell c
13.0200
Å
α angle
71.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NpTe2)3
Pm
2.00 · 10.0%
Np
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.8015
eV/atom
Corrected total energy
-140.8765
eV
Raw total energy
-140.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
64.0697
Total magnetisation
-8.1832
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

NpTe2 Pm2Te3 Np3Te4

Computed at

2024-06-02 03:11:24.317919

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: agm012789481).

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 agm012789481
data_agm012789481
_cell_length_a     4.38147
_cell_length_b     12.45716
_cell_length_c     13.01997
_cell_angle_alpha  71.34471
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       673.30225
_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
  Pm1 Pm 0.25000 0.04586 0.30377 1.00000
  Pm2 Pm 0.75000 0.95414 0.69623 1.00000
  Np1 Np 0.25000 0.43274 0.16428 1.00000
  Np2 Np 0.75000 0.56726 0.83572 1.00000
  Np3 Np 0.25000 0.68347 0.49869 1.00000
  Np4 Np 0.75000 0.31653 0.50131 1.00000
  Np5 Np 0.25000 0.15101 0.92226 1.00000
  Np6 Np 0.75000 0.84900 0.07774 1.00000
  Te1 Te 0.25000 0.48896 0.38011 1.00000
  Te2 Te 0.75000 0.51104 0.61989 1.00000
  Te3 Te 0.25000 0.91215 0.89973 1.00000
  Te4 Te 0.75000 0.08785 0.10027 1.00000
  Te5 Te 0.25000 0.39113 0.94111 1.00000
  Te6 Te 0.75000 0.60887 0.05889 1.00000
  Te7 Te 0.25000 0.74529 0.72166 1.00000
  Te8 Te 0.75000 0.25471 0.27834 1.00000
  Te9 Te 0.25000 0.11428 0.53385 1.00000
  Te10 Te 0.75000 0.88572 0.46615 1.00000
  Te11 Te 0.25000 0.80736 0.24893 1.00000
  Te12 Te 0.75000 0.19264 0.75107 1.00000
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