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Nd2TlPd3

Alexandria ALEX

Alex-ID: agm003420719 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2TlPd3
Alex-ID
agm003420719
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
278.04
ų
Cell a
6.0242
Å
Cell b
6.0242
Å
Cell c
8.7548
Å
α angle
104.45
°
β angle
104.45
°
γ angle
105.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TlPd3
Nd
4.00 · 33.3%
Tl
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-62.0632
eV
Raw total energy
-62.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
7.4781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

Nd2TlPd2 NdTlPd Nd8TlPd24

Computed at

2022-02-13 21:52:09.367154

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: agm003420719).

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 agm003420719
data_agm003420719
_cell_length_a     6.02420
_cell_length_b     6.02420
_cell_length_c     8.75478
_cell_angle_alpha  104.45375
_cell_angle_beta   104.45375
_cell_angle_gamma  105.93415
_cell_volume       278.04097
_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
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75657 0.75657 0.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.24343 0.24343 0.00000 1.00000
  Tl1 Tl 0.66807 0.66807 0.33613 1.00000
  Tl2 Tl 0.33193 0.33193 0.66387 1.00000
  Pd1 Pd 0.33710 0.83235 0.16945 1.00000
  Pd2 Pd 0.16765 0.66290 0.83055 1.00000
  Pd3 Pd 0.66290 0.16765 0.83055 1.00000
  Pd4 Pd 0.83235 0.33710 0.16945 1.00000
  Pd5 Pd 0.16080 0.16080 0.32159 1.00000
  Pd6 Pd 0.83920 0.83920 0.67841 1.00000
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