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Ca3Ho2TmPd6

Alexandria ALEX

Alex-ID: agm034758689 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ho2TmPd6
Alex-ID
agm034758689
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.11
ų
Cell a
7.9152
Å
Cell b
7.9152
Å
Cell c
8.6386
Å
α angle
56.13
°
β angle
123.87
°
γ angle
143.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ho2TmPd6
Ca
3.00 · 25.0%
Ho
2.00 · 16.7%
Tm
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.8286
eV/atom
Corrected total energy
-60.7350
eV
Raw total energy
-60.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ca2HoTmPd4 CaHoPd2

Computed at

2025-03-02 07:15:47

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: agm034758689).

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 agm034758689
data_agm034758689
_cell_length_a     7.91516
_cell_length_b     7.91516
_cell_length_c     8.63863
_cell_angle_alpha  56.13192
_cell_angle_beta   123.86808
_cell_angle_gamma  143.42382
_cell_volume       261.10939
_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 0.83353 0.16647 0.66661 1.00000
  Ca2 Ca 0.16647 0.83353 0.33339 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.66661 0.33339 0.83311 1.00000
  Ho2 Ho 0.33339 0.66661 0.16689 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.57475 0.42525 0.42497 1.00000
  Pd2 Pd 0.75914 0.24086 0.24387 1.00000
  Pd3 Pd 0.42525 0.57475 0.57503 1.00000
  Pd4 Pd 0.90944 0.09056 0.09357 1.00000
  Pd5 Pd 0.24086 0.75914 0.75613 1.00000
  Pd6 Pd 0.09056 0.90944 0.90643 1.00000
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