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HEAS Data Platform · Materials Science Database

Tb3As4Pd7

Alexandria ALEX

Alex-ID: agm005703577 · Space group: C2/m (#12)

Basic Information

Formula
Tb3As4Pd7
Alex-ID
agm005703577
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.67
ų
Cell a
4.1401
Å
Cell b
8.1492
Å
Cell c
8.3806
Å
α angle
71.22
°
β angle
75.70
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3As4Pd7
Tb
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9206
eV/atom
Corrected total energy
-81.7705
eV
Raw total energy
-81.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Tb3As4Pd7

Computed at

2023-06-29 15:55:23.652042

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: agm005703577).

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 agm005703577
data_agm005703577
_cell_length_a     4.14007
_cell_length_b     8.14920
_cell_length_c     8.38058
_cell_angle_alpha  71.22428
_cell_angle_beta   75.69972
_cell_angle_gamma  75.28466
_cell_volume       254.66884
_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
  Tb1 Tb 0.32123 0.18399 0.17355 1.00000
  Tb2 Tb 0.67877 0.81601 0.82645 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  As1 As 0.65905 0.43423 0.24767 1.00000
  As2 As 0.34095 0.56577 0.75233 1.00000
  As3 As 0.89387 0.88934 0.32293 1.00000
  As4 As 0.10613 0.11066 0.67707 1.00000
  Pd1 Pd 0.30628 0.86188 0.52557 1.00000
  Pd2 Pd 0.48772 0.23085 0.79370 1.00000
  Pd3 Pd 0.83413 0.40522 0.92652 1.00000
  Pd4 Pd 0.69372 0.13812 0.47443 1.00000
  Pd5 Pd 0.16587 0.59478 0.07348 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51228 0.76915 0.20630 1.00000
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