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Ho(CrTc)3

Alexandria ALEX

Alex-ID: agm005403165 · Space group: Pm-3n (#223)

Basic Information

Formula
Ho(CrTc)3
Alex-ID
agm005403165
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
276.85
ų
Cell a
6.5175
Å
Cell b
6.5175
Å
Cell c
6.5175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(CrTc)3
Cr
6.00 · 42.9%
Ho
2.00 · 14.3%
Tc
6.00 · 42.9%

Energy & Stability

Energy above hull
1.0391
eV/atom
Formation energy
0.9514
eV/atom
Corrected total energy
-115.7740
eV
Raw total energy
-115.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0793
Total magnetisation
5.4538
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Tc Cr HoTc2

Computed at

2022-10-03 05:51:01

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: agm005403165).

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 agm005403165
data_agm005403165
_cell_length_a     6.51751
_cell_length_b     6.51751
_cell_length_c     6.51751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.84999
_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
  Cr1 Cr 0.25000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.25000 1.00000
  Cr3 Cr 0.50000 0.75000 0.00000 1.00000
  Cr4 Cr 0.75000 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.50000 0.75000 1.00000
  Cr6 Cr 0.50000 0.25000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.25000 0.50000 1.00000
  Tc2 Tc 0.00000 0.75000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.75000 1.00000
  Tc4 Tc 0.75000 0.50000 0.00000 1.00000
  Tc5 Tc 0.50000 0.00000 0.25000 1.00000
  Tc6 Tc 0.25000 0.50000 0.00000 1.00000
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