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PmNd2DyTe5

Alexandria ALEX

Alex-ID: agm005174200 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmNd2DyTe5
Alex-ID
agm005174200
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
360.72
ų
Cell a
5.5370
Å
Cell b
5.5370
Å
Cell c
11.7658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2DyTe5
Pm
1.00 · 11.1%
Nd
2.00 · 22.2%
Dy
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6316
eV/atom
Formation energy
-0.8245
eV/atom
Corrected total energy
-42.0277
eV
Raw total energy
-42.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.9892
Total magnetisation
0.6057
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Pm3(NdTe3)2 Pm(DyTe2)2 Nd5Te6

Computed at

2023-01-19 13:51:17.149068

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: agm005174200).

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 agm005174200
data_agm005174200
_cell_length_a     5.53700
_cell_length_b     5.53700
_cell_length_c     11.76579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.71959
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.34171 1.00000
  Nd2 Nd 0.50000 0.50000 0.65829 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.75118 1.00000
  Te4 Te 0.00000 0.00000 0.24882 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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