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Ca(Ho2Tm)4

Alexandria ALEX

Alex-ID: agm006095103 · Space group: C2/m (#12)

Basic Information

Formula
Ca(Ho2Tm)4
Alex-ID
agm006095103
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.68
ų
Cell a
4.9928
Å
Cell b
6.1218
Å
Cell c
16.1957
Å
α angle
108.32
°
β angle
81.13
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ho2Tm)4
Ca
1.00 · 7.7%
Ho
8.00 · 61.5%
Tm
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-55.7863
eV
Raw total energy
-55.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
19.6826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_170_spg12

Decomposition

HoTm2 Ho7Tm2 Ca

Computed at

2023-08-30 06:53:43.830899

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: agm006095103).

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 agm006095103
data_agm006095103
_cell_length_a     4.99275
_cell_length_b     6.12180
_cell_length_c     16.19568
_cell_angle_alpha  108.32099
_cell_angle_beta   81.13316
_cell_angle_gamma  65.93424
_cell_volume       405.67890
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.45821 0.77419 0.30938 1.00000
  Ho2 Ho 0.54179 0.22581 0.69062 1.00000
  Ho3 Ho 0.61121 0.69591 0.08167 1.00000
  Ho4 Ho 0.38879 0.30409 0.91833 1.00000
  Ho5 Ho 0.92408 0.53769 0.61415 1.00000
  Ho6 Ho 0.07592 0.46231 0.38585 1.00000
  Ho7 Ho 0.84097 0.08226 0.23581 1.00000
  Ho8 Ho 0.15903 0.91774 0.76419 1.00000
  Tm1 Tm 0.30873 0.84481 0.53773 1.00000
  Tm2 Tm 0.69127 0.15519 0.46227 1.00000
  Tm3 Tm 0.78133 0.59760 0.83975 1.00000
  Tm4 Tm 0.21867 0.40240 0.16025 1.00000
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