Navigation

HEAS Data Platform · Materials Science Database

AcTmPd2

Alexandria ALEX

Alex-ID: agm005805086 · Space group: P2_1/m (#11)

Basic Information

Formula
AcTmPd2
Alex-ID
agm005805086
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.57
ų
Cell a
4.7475
Å
Cell b
6.1206
Å
Cell c
7.5806
Å
α angle
113.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmPd2
Ac
2.00 · 25.0%
Tm
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.8218
eV/atom
Corrected total energy
-44.5054
eV
Raw total energy
-44.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.7634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_955_spg11

Decomposition

TmPd AcPd

Computed at

2023-07-13 06:43:28.393630

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: agm005805086).

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 agm005805086
data_agm005805086
_cell_length_a     4.74748
_cell_length_b     6.12062
_cell_length_c     7.58064
_cell_angle_alpha  113.78062
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.57214
_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 0.25000 0.28894 0.11555 1.00000
  Ac2 Ac 0.75000 0.71106 0.88445 1.00000
  Tm1 Tm 0.75000 0.78144 0.41047 1.00000
  Tm2 Tm 0.25000 0.21856 0.58953 1.00000
  Pd1 Pd 0.25000 0.83868 0.21338 1.00000
  Pd2 Pd 0.75000 0.16132 0.78662 1.00000
  Pd3 Pd 0.75000 0.30177 0.41321 1.00000
  Pd4 Pd 0.25000 0.69823 0.58679 1.00000
Get direct link