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CaHo8Tm3

Alexandria ALEX

Alex-ID: agm012779014 · Space group: Cm (#8)

Basic Information

Formula
CaHo8Tm3
Alex-ID
agm012779014
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
375.59
ų
Cell a
9.3722
Å
Cell b
9.3722
Å
Cell c
10.0130
Å
α angle
57.72
°
β angle
57.72
°
γ angle
30.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo8Tm3
Ca
1.00 · 8.3%
Ho
8.00 · 66.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-51.3799
eV
Raw total energy
-51.3799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2277
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_585_spg1

Decomposition

HoTm2 Ho7Tm2 Ca

Computed at

2024-06-03 16:47:15.746447

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: agm012779014).

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 agm012779014
data_agm012779014
_cell_length_a     9.37219
_cell_length_b     9.37219
_cell_length_c     10.01304
_cell_angle_alpha  57.71777
_cell_angle_beta   57.71777
_cell_angle_gamma  30.86168
_cell_volume       375.58546
_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 0.24717 0.24717 0.62738 1.00000
  Ho1 Ho 0.91833 0.91833 0.45675 1.00000
  Ho2 Ho 0.41632 0.41632 0.20552 1.00000
  Ho3 Ho 0.91505 0.91505 0.95968 1.00000
  Ho4 Ho 0.24672 0.24672 0.12855 1.00000
  Ho5 Ho 0.74743 0.74743 0.88671 1.00000
  Ho6 Ho 0.07779 0.07779 0.05087 1.00000
  Ho7 Ho 0.07762 0.07762 0.54345 1.00000
  Ho8 Ho 0.57603 0.57603 0.79837 1.00000
  Tm1 Tm 0.41656 0.41656 0.71141 1.00000
  Tm2 Tm 0.74682 0.74682 0.36895 1.00000
  Tm3 Tm 0.57903 0.57903 0.29612 1.00000
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