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PmNd(TlAg)2

Alexandria ALEX

Alex-ID: agm047190045 · Space group: P-3m1 (#164)

Basic Information

Formula
PmNd(TlAg)2
Alex-ID
agm047190045
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
151.84
ų
Cell a
5.0291
Å
Cell b
5.0291
Å
Cell c
6.9322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(TlAg)2
Pm
1.00 · 16.7%
Nd
1.00 · 16.7%
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.2961
eV/atom
Corrected total energy
-21.7345
eV
Raw total energy
-21.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.0023
Total magnetisation
0.1361
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Nd14Ag51 Pm3Tl5 Nd3Tl5 PmTl

Computed at

2025-04-15 16:05:52

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: agm047190045).

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 agm047190045
data_agm047190045
_cell_length_a     5.02913
_cell_length_b     5.02913
_cell_length_c     6.93217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.83992
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.25150 1.00000
  Tl2 Tl 0.33333 0.66667 0.74850 1.00000
  Ag1 Ag 0.66667 0.33333 0.74679 1.00000
  Ag2 Ag 0.33333 0.66667 0.25321 1.00000
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