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LaTmPd4

Alexandria ALEX

Alex-ID: agm005917618 · Space group: Cmcm (#63)

Basic Information

Formula
LaTmPd4
Alex-ID
agm005917618
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.14
ų
Cell a
4.2337
Å
Cell b
5.7649
Å
Cell c
10.1841
Å
α angle
90.00
°
β angle
102.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTmPd4
La
2.00 · 16.7%
Tm
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.8763
eV/atom
Corrected total energy
-70.8559
eV
Raw total energy
-70.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
2.6634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_143_spg63

Decomposition

LaTmPd6 TmPd2 La3Pd5

Computed at

2023-07-31 01:10:48.643729

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: agm005917618).

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 agm005917618
data_agm005917618
_cell_length_a     4.23375
_cell_length_b     5.76492
_cell_length_c     10.18414
_cell_angle_alpha  90.00000
_cell_angle_beta   101.99697
_cell_angle_gamma  90.00000
_cell_volume       243.13709
_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
  La1 La 0.71926 0.25000 0.43852 1.00000
  La2 La 0.28074 0.75000 0.56148 1.00000
  Tm1 Tm 0.42648 0.25000 0.85295 1.00000
  Tm2 Tm 0.57352 0.75000 0.14705 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.14327 0.00333 0.28654 1.00000
  Pd4 Pd 0.85673 0.50333 0.71346 1.00000
  Pd5 Pd 0.14327 0.49667 0.28654 1.00000
  Pd6 Pd 0.85673 0.99667 0.71346 1.00000
  Pd7 Pd 0.57030 0.25000 0.14060 1.00000
  Pd8 Pd 0.42970 0.75000 0.85940 1.00000
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