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NaTm2PuTe4

Alexandria ALEX

Alex-ID: agm004833461 · Space group: P2/m (#10)

Basic Information

Formula
NaTm2PuTe4
Alex-ID
agm004833461
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.67
ų
Cell a
4.3497
Å
Cell b
7.5959
Å
Cell c
7.7044
Å
α angle
109.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm2PuTe4
Na
1.00 · 12.5%
Tm
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.2090
eV/atom
Corrected total energy
-46.8329
eV
Raw total energy
-46.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.8610
Total magnetisation
6.0973
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TmPuTe2 NaTmTe2

Computed at

2023-01-27 08:33:18.022657

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: agm004833461).

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 agm004833461
data_agm004833461
_cell_length_a     4.34970
_cell_length_b     7.59590
_cell_length_c     7.70441
_cell_angle_alpha  109.00996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.67015
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.25303 0.26265 1.00000
  Te2 Te 0.50000 0.74697 0.73735 1.00000
  Te3 Te 0.00000 0.24564 0.73986 1.00000
  Te4 Te 0.00000 0.75436 0.26014 1.00000
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