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AcTbPd

Alexandria ALEX

Alex-ID: agm005652178 · Space group: P2_1/c (#14)

Basic Information

Formula
AcTbPd
Alex-ID
agm005652178
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
388.94
ų
Cell a
6.4715
Å
Cell b
7.3266
Å
Cell c
8.2455
Å
α angle
95.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbPd
Ac
4.00 · 33.3%
Tb
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.4624
eV/atom
Corrected total energy
-61.2834
eV
Raw total energy
-61.2834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.1469
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

TbPd Ac

Computed at

2023-06-18 06:06:15.003263

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: agm005652178).

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 agm005652178
data_agm005652178
_cell_length_a     6.47146
_cell_length_b     7.32663
_cell_length_c     8.24547
_cell_angle_alpha  95.81794
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.93681
_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
  Ac1 Ac 0.35769 0.19456 0.88947 1.00000
  Ac2 Ac 0.64231 0.80544 0.11053 1.00000
  Ac3 Ac 0.85769 0.30544 0.61053 1.00000
  Ac4 Ac 0.14231 0.69456 0.38947 1.00000
  Tb1 Tb 0.86932 0.30268 0.13180 1.00000
  Tb2 Tb 0.63068 0.80268 0.63180 1.00000
  Tb3 Tb 0.13068 0.69732 0.86820 1.00000
  Tb4 Tb 0.36932 0.19732 0.36820 1.00000
  Pd1 Pd 0.36999 0.47096 0.64244 1.00000
  Pd2 Pd 0.63001 0.52904 0.35756 1.00000
  Pd3 Pd 0.13001 0.97096 0.14244 1.00000
  Pd4 Pd 0.86999 0.02904 0.85756 1.00000
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