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La2Tb(NdPd)2

Alexandria ALEX

Alex-ID: agm017208062 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb(NdPd)2
Alex-ID
agm017208062
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.53
ų
Cell a
6.5849
Å
Cell b
6.5849
Å
Cell c
9.3400
Å
α angle
66.41
°
β angle
113.59
°
γ angle
146.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(NdPd)2
La
2.00 · 28.6%
Tb
1.00 · 14.3%
Nd
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4801
eV/atom
Corrected total energy
-37.7783
eV
Raw total energy
-37.7783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Nd7Pd3 La7Pd3 TbPd Nd

Computed at

2025-04-18 20:58:47

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: agm017208062).

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 agm017208062
data_agm017208062
_cell_length_a     6.58492
_cell_length_b     6.58492
_cell_length_c     9.34001
_cell_angle_alpha  66.40624
_cell_angle_beta   113.59376
_cell_angle_gamma  146.02875
_cell_volume       205.52967
_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 0.65808 0.34192 0.80972 1.00000
  La2 La 0.34192 0.65808 0.19028 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.88470 0.11530 0.56420 1.00000
  Nd2 Nd 0.11530 0.88470 0.43580 1.00000
  Pd1 Pd 0.33891 0.66109 0.77984 1.00000
  Pd2 Pd 0.66109 0.33891 0.22016 1.00000
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