Navigation

HEAS Data Platform · Materials Science Database

Ba2Ho6TiPd

Alexandria ALEX

Alex-ID: agm013449261 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ho6TiPd
Alex-ID
agm013449261
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.06
ų
Cell a
8.0162
Å
Cell b
8.0162
Å
Cell c
8.0162
Å
α angle
58.42
°
β angle
58.42
°
γ angle
58.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ho6TiPd
Ba
2.00 · 20.0%
Ho
6.00 · 60.0%
Ti
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
0.1336
eV/atom
Corrected total energy
-43.0683
eV
Raw total energy
-43.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
14.0528
Total magnetisation
0.5568
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ho3Pd Ba Ti Ho

Computed at

2024-06-02 00:46:16.692450

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: agm013449261).

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 agm013449261
data_agm013449261
_cell_length_a     8.01620
_cell_length_b     8.01620
_cell_length_c     8.01620
_cell_angle_alpha  58.41838
_cell_angle_beta   58.41838
_cell_angle_gamma  58.41838
_cell_volume       351.05836
_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
  Ba1 Ba 0.27826 0.27826 0.27826 1.00000
  Ba2 Ba 0.72088 0.72088 0.72088 1.00000
  Ho1 Ho 0.80281 0.24847 0.24847 1.00000
  Ho2 Ho 0.24847 0.80281 0.24847 1.00000
  Ho3 Ho 0.19648 0.75042 0.75042 1.00000
  Ho4 Ho 0.75042 0.75042 0.19648 1.00000
  Ho5 Ho 0.75042 0.19648 0.75042 1.00000
  Ho6 Ho 0.24847 0.24847 0.80281 1.00000
  Ti1 Ti 0.49941 0.49941 0.49941 1.00000
  Pd1 Pd 0.99946 0.99946 0.99946 1.00000
Get direct link