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PmPuTeN2

Alexandria ALEX

Alex-ID: agm005010509 · Space group: P2_1/m (#11)

Basic Information

Formula
PmPuTeN2
Alex-ID
agm005010509
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.56
ų
Cell a
4.0892
Å
Cell b
6.8830
Å
Cell c
7.8581
Å
α angle
106.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPuTeN2
Pm
2.00 · 20.0%
Pu
2.00 · 20.0%
Te
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4329
eV/atom
Corrected total energy
-90.5871
eV
Raw total energy
-90.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
9.4109
Total magnetisation
5.9930
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

PmPuTeN2

Computed at

2022-07-04 18:01:05.080020

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: agm005010509).

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 agm005010509
data_agm005010509
_cell_length_a     4.08918
_cell_length_b     6.88302
_cell_length_c     7.85811
_cell_angle_alpha  106.04101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.56178
_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 0.67862 0.92305 1.00000
  Pm2 Pm 0.75000 0.32138 0.07695 1.00000
  Pu1 Pu 0.25000 0.65224 0.40614 1.00000
  Pu2 Pu 0.75000 0.34776 0.59386 1.00000
  Te1 Te 0.25000 0.04916 0.74289 1.00000
  Te2 Te 0.75000 0.95084 0.25711 1.00000
  N1 N 0.75000 0.51914 0.39661 1.00000
  N2 N 0.25000 0.48086 0.60339 1.00000
  N3 N 0.75000 0.50609 0.85632 1.00000
  N4 N 0.25000 0.49391 0.14368 1.00000
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