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PmNd3Tl

Alexandria ALEX

Alex-ID: agm005775853 · Space group: R-3m (#166)

Basic Information

Formula
PmNd3Tl
Alex-ID
agm005775853
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.60
ų
Cell a
6.3371
Å
Cell b
6.3371
Å
Cell c
6.3371
Å
α angle
109.65
°
β angle
109.65
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Tl
Pm
1.00 · 20.0%
Nd
3.00 · 60.0%
Tl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5070
eV/atom
Formation energy
0.3379
eV/atom
Corrected total energy
-19.7444
eV
Raw total energy
-19.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6484
Total magnetisation
1.6258
μB

Additional Information

Prototype ID

ABC3_1527_spg160

Decomposition

Nd5Tl3 Pm2Nd Nd

Computed at

2023-07-04 20:40:08.269599

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: agm005775853).

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 agm005775853
data_agm005775853
_cell_length_a     6.33708
_cell_length_b     6.33708
_cell_length_c     6.33708
_cell_angle_alpha  109.65022
_cell_angle_beta   109.65023
_cell_angle_gamma  109.65022
_cell_volume       194.59612
_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 0.72502 0.72502 0.72502 1.00000
  Nd1 Nd 0.72498 0.22501 0.22501 1.00000
  Nd2 Nd 0.22501 0.72498 0.22501 1.00000
  Nd3 Nd 0.22501 0.22501 0.72498 1.00000
  Tl1 Tl 0.22498 0.22498 0.22498 1.00000
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