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PmNd3Tl4

Alexandria ALEX

Alex-ID: agm021850375 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmNd3Tl4
Alex-ID
agm021850375
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.53
ų
Cell a
9.5538
Å
Cell b
9.5538
Å
Cell c
9.5538
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Tl4
Pm
1.00 · 12.5%
Nd
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-31.6495
eV
Raw total energy
-31.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

PmNd3Tl4

Computed at

2024-11-07 23:53:27.917998

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: agm021850375).

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 agm021850375
data_agm021850375
_cell_length_a     9.55380
_cell_length_b     9.55380
_cell_length_c     9.55380
_cell_angle_alpha  33.57227
_cell_angle_beta   33.57227
_cell_angle_gamma  33.57227
_cell_volume       237.52748
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75014 0.75014 0.75014 1.00000
  Nd3 Nd 0.24986 0.24986 0.24986 1.00000
  Tl1 Tl 0.12523 0.12523 0.12523 1.00000
  Tl2 Tl 0.37526 0.37526 0.37526 1.00000
  Tl3 Tl 0.87477 0.87477 0.87477 1.00000
  Tl4 Tl 0.62474 0.62474 0.62474 1.00000
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