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Pm(NdTl)2

Alexandria ALEX

Alex-ID: agm003389079 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm(NdTl)2
Alex-ID
agm003389079
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
311.46
ų
Cell a
3.5539
Å
Cell b
9.3615
Å
Cell c
9.3615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdTl)2
Pm
2.00 · 20.0%
Nd
4.00 · 40.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-39.6516
eV
Raw total energy
-39.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.2807
Total magnetisation
0.3292
μB

Additional Information

Prototype ID

AB2C2_588_spg127

Decomposition

Nd5Tl3 Pm5Tl4

Computed at

2022-02-11 06:07:38.121806

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: agm003389079).

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 agm003389079
data_agm003389079
_cell_length_a     3.55389
_cell_length_b     9.36153
_cell_length_c     9.36153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.45636
_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
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.87945 0.37945 1.00000
  Nd2 Nd 0.00000 0.37945 0.12055 1.00000
  Nd3 Nd 0.00000 0.12055 0.62055 1.00000
  Nd4 Nd 0.00000 0.62055 0.87945 1.00000
  Tl1 Tl 0.50000 0.32215 0.82215 1.00000
  Tl2 Tl 0.50000 0.82215 0.67785 1.00000
  Tl3 Tl 0.50000 0.67785 0.17785 1.00000
  Tl4 Tl 0.50000 0.17785 0.32215 1.00000
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