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PmNdTl

Alexandria ALEX

Alex-ID: agm070587481 · Space group: Pnma (#62)

Basic Information

Formula
PmNdTl
Alex-ID
agm070587481
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
376.18
ų
Cell a
5.2759
Å
Cell b
6.9075
Å
Cell c
10.3223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdTl
Pm
4.00 · 33.3%
Nd
4.00 · 33.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-50.8192
eV
Raw total energy
-50.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.1368
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_483_spg7

Decomposition

Nd5Tl3 Pm2Tl Pm

Computed at

2024-07-22 00:20:43.872363

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: agm070587481).

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 agm070587481
data_agm070587481
_cell_length_a     5.27594
_cell_length_b     6.90754
_cell_length_c     10.32234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.18499
_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 0.75000 0.45433 0.20829 1.00000
  Pm2 Pm 0.25000 0.04567 0.70829 1.00000
  Pm3 Pm 0.75000 0.95433 0.29171 1.00000
  Pm4 Pm 0.25000 0.54567 0.79171 1.00000
  Nd1 Nd 0.25000 0.18363 0.06728 1.00000
  Nd2 Nd 0.75000 0.31637 0.56728 1.00000
  Nd3 Nd 0.25000 0.68363 0.43272 1.00000
  Nd4 Nd 0.75000 0.81637 0.93272 1.00000
  Tl1 Tl 0.25000 0.70805 0.11286 1.00000
  Tl2 Tl 0.75000 0.79195 0.61286 1.00000
  Tl3 Tl 0.25000 0.20805 0.38714 1.00000
  Tl4 Tl 0.75000 0.29195 0.88714 1.00000
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