KNa2Ho3Cr6O18

Alexandria ALEX

Alex-ID: agm010930482 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNa2Ho3Cr6O18

Alex-ID

agm010930482

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

330.19

Å³

Cell a

5.4065

Cell b

7.5602

Cell c

9.3113

α angle

114.24

β angle

106.46

γ angle

89.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa2Ho3Cr6O18

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.1546

eV/atom

Formation energy

-2.4789

eV/atom

Corrected total energy

-238.8296

Raw total energy

-214.1103

Electronic Structure

Indirect band gap

0.6250

Direct band gap

0.6279

DOS at Fermi level

-0.5431

Total magnetisation

11.9998

μB

Additional Information

Prototype ID

AB2C3D6E18_11_spg1

Decomposition

K3NaCr2O8 HoCrO3 Na2CrO4 Cr2O3 KHoCr2O8

Computed at

2024-07-12 09:00:28.947366

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: agm010930482).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010930482
data_agm010930482
_cell_length_a     5.40647
_cell_length_b     7.56024
_cell_length_c     9.31134
_cell_angle_alpha  114.24278
_cell_angle_beta   106.45548
_cell_angle_gamma  89.61907
_cell_volume       330.18854
_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
  K1 K 0.26487 0.24269 0.49318 1.00000
  Na1 Na 0.93333 0.92306 0.82999 1.00000
  Na2 Na 0.27145 0.74670 0.51096 1.00000
  Ho1 Ho 0.58490 0.57355 0.15757 1.00000
  Ho2 Ho 0.59576 0.05233 0.15046 1.00000
  Ho3 Ho 0.93763 0.40472 0.83552 1.00000
  Cr1 Cr 0.77428 0.98675 0.50081 1.00000
  Cr2 Cr 0.10403 0.34044 0.17372 1.00000
  Cr3 Cr 0.42187 0.66299 0.82540 1.00000
  Cr4 Cr 0.76534 0.49585 0.49962 1.00000
  Cr5 Cr 0.09776 0.83418 0.16820 1.00000
  Cr6 Cr 0.44047 0.15981 0.82756 1.00000
  O1 O 0.88638 0.45371 0.30666 1.00000
  O2 O 0.72423 0.76781 0.52797 1.00000
  O3 O 0.47642 0.89968 0.29495 1.00000
  O4 O 0.22956 0.79191 0.98244 1.00000
  O5 O 0.41752 0.44410 0.34885 1.00000
  O6 O 0.02510 0.08560 0.17284 1.00000
  O7 O 0.15119 0.56726 0.12274 1.00000
  O8 O 0.79011 0.28902 0.98886 1.00000
  O9 O 0.98010 0.86728 0.34624 1.00000
  O10 O 0.60172 0.13244 0.67274 1.00000
  O11 O 0.72594 0.73793 0.03050 1.00000
  O12 O 0.37209 0.43135 0.86802 1.00000
  O13 O 0.50246 0.92345 0.84156 1.00000
  O14 O 0.10789 0.58046 0.64986 1.00000
  O15 O 0.32580 0.22557 0.03365 1.00000
  O16 O 0.07606 0.10416 0.68793 1.00000
  O17 O 0.76928 0.22926 0.45160 1.00000
  O18 O 0.64645 0.54593 0.69958 1.00000

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