Navigation

HEAS Data Platform · Materials Science Database

Ca(Ho2Pd)2

Alexandria ALEX

Alex-ID: agm096489418 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca(Ho2Pd)2
Alex-ID
agm096489418
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
191.17
ų
Cell a
4.0692
Å
Cell b
4.8760
Å
Cell c
9.6348
Å
α angle
90.02
°
β angle
89.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ho2Pd)2
Ca
1.00 · 14.3%
Ho
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-33.4876
eV
Raw total energy
-33.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.0585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Ho2Pd Ca

Computed at

2025-04-10 15:25:36

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: agm096489418).

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 agm096489418
data_agm096489418
_cell_length_a     4.06923
_cell_length_b     4.87597
_cell_length_c     9.63476
_cell_angle_alpha  90.01859
_cell_angle_beta   89.90914
_cell_angle_gamma  90.00203
_cell_volume       191.16724
_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
  Ca1 Ca 0.64409 0.92882 0.98044 1.00000
  Ho1 Ho 0.14510 0.42883 0.78010 1.00000
  Ho2 Ho 0.14229 0.92830 0.28031 1.00000
  Ho3 Ho 0.64467 0.92864 0.57863 1.00000
  Ho4 Ho 0.64142 0.42841 0.29775 1.00000
  Pd1 Pd 0.14251 0.42846 0.08492 1.00000
  Pd2 Pd 0.13992 0.42854 0.49785 1.00000
Get direct link