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Pm2(NdTl)5

Alexandria ALEX

Alex-ID: agm003374544 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(NdTl)5
Alex-ID
agm003374544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.08
ų
Cell a
5.2497
Å
Cell b
6.5569
Å
Cell c
12.7104
Å
α angle
107.76
°
β angle
90.00
°
γ angle
113.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(NdTl)5
Pm
2.00 · 16.7%
Nd
5.00 · 41.7%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.2290
eV/atom
Corrected total energy
-47.9424
eV
Raw total energy
-47.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
11.8159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Nd5Tl3 PmTl

Computed at

2022-02-08 20:35:16.360433

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: agm003374544).

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 agm003374544
data_agm003374544
_cell_length_a     5.24968
_cell_length_b     6.55689
_cell_length_c     12.71043
_cell_angle_alpha  107.75520
_cell_angle_beta   90.00000
_cell_angle_gamma  113.59804
_cell_volume       378.07566
_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 0.06161 0.12322 0.76485 1.00000
  Pm2 Pm 0.93839 0.87678 0.23515 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.65336 0.30672 0.00763 1.00000
  Nd3 Nd 0.65122 0.30244 0.28611 1.00000
  Nd4 Nd 0.34878 0.69756 0.71389 1.00000
  Nd5 Nd 0.34664 0.69328 0.99237 1.00000
  Tl1 Tl 0.15894 0.31788 0.46617 1.00000
  Tl2 Tl 0.72501 0.45002 0.77721 1.00000
  Tl3 Tl 0.27499 0.54998 0.22279 1.00000
  Tl4 Tl 0.84106 0.68212 0.53383 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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