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NdTmPd

Alexandria ALEX

Alex-ID: agm005668939 · Space group: P2_1/c (#14)

Basic Information

Formula
NdTmPd
Alex-ID
agm005668939
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
323.68
ų
Cell a
6.3491
Å
Cell b
8.6274
Å
Cell c
7.2270
Å
α angle
125.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmPd
Nd
4.00 · 33.3%
Tm
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5765
eV/atom
Corrected total energy
-64.6644
eV
Raw total energy
-64.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.3029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

TmPd Nd

Computed at

2023-06-18 05:42:38.592573

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: agm005668939).

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 agm005668939
data_agm005668939
_cell_length_a     6.34907
_cell_length_b     8.62741
_cell_length_c     7.22698
_cell_angle_alpha  125.15016
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.67752
_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 0.36694 0.13519 0.77516 1.00000
  Nd2 Nd 0.63306 0.86481 0.22484 1.00000
  Nd3 Nd 0.86694 0.36481 0.72484 1.00000
  Nd4 Nd 0.13306 0.63519 0.27516 1.00000
  Tm1 Tm 0.84295 0.20223 0.12791 1.00000
  Tm2 Tm 0.65705 0.70223 0.62791 1.00000
  Tm3 Tm 0.15705 0.79777 0.87209 1.00000
  Tm4 Tm 0.34295 0.29777 0.37209 1.00000
  Pd1 Pd 0.40590 0.51842 0.83489 1.00000
  Pd2 Pd 0.59410 0.48158 0.16511 1.00000
  Pd3 Pd 0.09410 0.01842 0.33489 1.00000
  Pd4 Pd 0.90590 0.98158 0.66511 1.00000
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