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NaPm2(NdTe2)3

Alexandria ALEX

Alex-ID: agm044371375 · Space group: C2/m (#12)

Basic Information

Formula
NaPm2(NdTe2)3
Alex-ID
agm044371375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.09
ų
Cell a
7.7661
Å
Cell b
7.7661
Å
Cell c
7.8046
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm2(NdTe2)3
Na
1.00 · 8.3%
Pm
2.00 · 16.7%
Nd
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.3961
eV/atom
Corrected total energy
-60.7401
eV
Raw total energy
-60.7401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.1273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

NaPm3Te4 NaNd3Te4 NdTe

Computed at

2025-03-05 06:43:39

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: agm044371375).

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 agm044371375
data_agm044371375
_cell_length_a     7.76613
_cell_length_b     7.76613
_cell_length_c     7.80463
_cell_angle_alpha  80.41593
_cell_angle_beta   99.58407
_cell_angle_gamma  59.93490
_cell_volume       384.08989
_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 0.50000 1.00000
  Pm1 Pm 0.33444 0.33444 0.50000 1.00000
  Pm2 Pm 0.66556 0.66556 0.50000 1.00000
  Nd1 Nd 0.16481 0.16481 0.00000 1.00000
  Nd2 Nd 0.83519 0.83519 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.41291 0.91810 0.74704 1.00000
  Te2 Te 0.24820 0.75180 0.25685 1.00000
  Te3 Te 0.58709 0.08190 0.25296 1.00000
  Te4 Te 0.08190 0.58709 0.74704 1.00000
  Te5 Te 0.75180 0.24820 0.74315 1.00000
  Te6 Te 0.91810 0.41291 0.25296 1.00000
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