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Tb3As3Pd2

Alexandria ALEX

Alex-ID: agm011920293 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3As3Pd2
Alex-ID
agm011920293
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.81
ų
Cell a
5.8661
Å
Cell b
5.8661
Å
Cell c
14.4254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3As3Pd2
Tb
6.00 · 37.5%
As
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-1.1052
eV/atom
Corrected total energy
-94.1451
eV
Raw total energy
-94.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.9906
Total magnetisation
0.6698
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

TbAsPd TbAs

Computed at

2024-06-28 17:43:28.015746

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: agm011920293).

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 agm011920293
data_agm011920293
_cell_length_a     5.86612
_cell_length_b     5.86612
_cell_length_c     14.42540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.89761
_cell_volume       332.81418
_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 0.07344 0.92656 0.89092 1.00000
  Tb2 Tb 0.92656 0.07344 0.39092 1.00000
  Tb3 Tb 0.07344 0.92656 0.60908 1.00000
  Tb4 Tb 0.92656 0.07344 0.10908 1.00000
  Tb5 Tb 0.35383 0.64617 0.75000 1.00000
  Tb6 Tb 0.64617 0.35383 0.25000 1.00000
  As1 As 0.38167 0.61833 0.95201 1.00000
  As2 As 0.61833 0.38167 0.45201 1.00000
  As3 As 0.38167 0.61833 0.54799 1.00000
  As4 As 0.61833 0.38167 0.04799 1.00000
  As5 As 0.63632 0.36368 0.75000 1.00000
  As6 As 0.36368 0.63632 0.25000 1.00000
  Pd1 Pd 0.22611 0.77389 0.39865 1.00000
  Pd2 Pd 0.77389 0.22611 0.89865 1.00000
  Pd3 Pd 0.22611 0.77389 0.10135 1.00000
  Pd4 Pd 0.77389 0.22611 0.60135 1.00000
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