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Ho2CrH7

Alexandria ALEX

Alex-ID: agm006209110 · Space group: R-3m (#166)

Basic Information

Formula
Ho2CrH7
Alex-ID
agm006209110
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.54
ų
Cell a
4.7129
Å
Cell b
4.7128
Å
Cell c
6.8745
Å
α angle
109.93
°
β angle
70.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CrH7
H
7.00 · 70.0%
Ho
2.00 · 20.0%
Cr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-45.9649
eV
Raw total energy
-45.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.7191
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

CrH HoH3

Computed at

2024-02-07 09:00:48

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: agm006209110).

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 agm006209110
data_agm006209110
_cell_length_a     4.71285
_cell_length_b     4.71277
_cell_length_c     6.87449
_cell_angle_alpha  109.92568
_cell_angle_beta   70.02662
_cell_angle_gamma  119.99874
_cell_volume       121.53702
_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
  H1 H 0.09747 0.75309 0.14629 1.00000
  H2 H 0.84903 0.95847 0.84735 1.00000
  H3 H 0.37095 0.48042 0.84743 1.00000
  H4 H 0.09755 0.23102 0.14607 1.00000
  H5 H 0.47322 0.85551 0.49680 1.00000
  H6 H 0.57553 0.23108 0.14620 1.00000
  H7 H 0.84892 0.48050 0.84755 1.00000
  Ho1 Ho 0.36390 0.96547 0.82467 1.00000
  Ho2 Ho 0.58259 0.74602 0.16895 1.00000
  Cr1 Cr 0.97324 0.35580 0.99685 1.00000
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