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Ho2CdC

Alexandria ALEX

Alex-ID: agm005671773 · Space group: Ima2 (#46)

Basic Information

Formula
Ho2CdC
Alex-ID
agm005671773
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
188.34
ų
Cell a
5.0247
Å
Cell b
6.7636
Å
Cell c
6.7636
Å
α angle
66.06
°
β angle
68.19
°
γ angle
68.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CdC
Ho
4.00 · 50.0%
Cd
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-39.6505
eV
Raw total energy
-39.6505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1429
eV
DOS at Fermi level
3.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_802_spg12

Decomposition

Ho3CdC Ho4C5 Ho3Cd3C

Computed at

2023-07-11 20:51:00.704671

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: agm005671773).

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 agm005671773
data_agm005671773
_cell_length_a     5.02473
_cell_length_b     6.76357
_cell_length_c     6.76357
_cell_angle_alpha  66.06241
_cell_angle_beta   68.19457
_cell_angle_gamma  68.19458
_cell_volume       188.34315
_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
  Ho1 Ho 0.45577 0.81864 0.26982 1.00000
  Ho2 Ho 0.54423 0.23018 0.68136 1.00000
  Ho3 Ho 0.85565 0.61490 0.67380 1.00000
  Ho4 Ho 0.14435 0.82620 0.88510 1.00000
  Cd1 Cd 0.82936 0.19206 0.14923 1.00000
  Cd2 Cd 0.17064 0.35077 0.30794 1.00000
  C1 C 0.37168 0.61214 0.64450 1.00000
  C2 C 0.62832 0.85550 0.88786 1.00000
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