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Pm6Nd2Tl

Alexandria ALEX

Alex-ID: agm003486751 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm6Nd2Tl
Alex-ID
agm003486751
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
296.13
ų
Cell a
3.4733
Å
Cell b
9.9024
Å
Cell c
12.1006
Å
α angle
114.15
°
β angle
124.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Tl
Pm
6.00 · 66.7%
Nd
2.00 · 22.2%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-40.1950
eV
Raw total energy
-40.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7082
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Nd5Tl3 Pm2Nd Pm

Computed at

2022-03-01 06:34:29.662796

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: agm003486751).

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 agm003486751
data_agm003486751
_cell_length_a     3.47334
_cell_length_b     9.90238
_cell_length_c     12.10064
_cell_angle_alpha  114.15256
_cell_angle_beta   124.83767
_cell_angle_gamma  90.00000
_cell_volume       296.12739
_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 0.15775 0.32644 0.32608 1.00000
  Pm2 Pm 0.84225 0.00037 0.67392 1.00000
  Pm3 Pm 0.84225 0.67356 0.67392 1.00000
  Pm4 Pm 0.50000 0.32294 1.00000 1.00000
  Pm5 Pm 0.15775 0.99963 0.32608 1.00000
  Pm6 Pm 0.50000 0.67706 0.00000 1.00000
  Nd1 Nd 0.66576 0.66640 0.33279 1.00000
  Nd2 Nd 0.33424 0.33360 0.66721 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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