Navigation

HEAS Data Platform · Materials Science Database

Tm2CrNiH6

Alexandria ALEX

Alex-ID: agm007613898 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2CrNiH6
Alex-ID
agm007613898
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
86.12
ų
Cell a
4.9569
Å
Cell b
4.9560
Å
Cell c
4.9562
Å
α angle
90.00
°
β angle
119.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CrNiH6
Tm
2.00 · 20.0%
Cr
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.4537
eV/atom
Corrected total energy
-48.3260
eV
Raw total energy
-48.3260
eV

Electronic Structure

Indirect band gap
0.2692
eV
Direct band gap
0.4212
eV
DOS at Fermi level
1.9810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

TmNiH3 TmH3 Cr

Computed at

2024-07-09 19:18:59.877907

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: agm007613898).

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 agm007613898
data_agm007613898
_cell_length_a     4.95686
_cell_length_b     4.95596
_cell_length_c     4.95621
_cell_angle_alpha  89.99979
_cell_angle_beta   119.98924
_cell_angle_gamma  119.99078
_cell_volume       86.11942
_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
  Tm1 Tm 0.50019 0.25008 0.75067 1.00000
  Tm2 Tm 0.50019 0.75009 0.25053 1.00000
  Cr1 Cr 0.00017 0.00008 0.00060 1.00000
  Ni1 Ni 0.00041 0.50031 0.50086 1.00000
  H1 H 0.99893 0.25236 0.74652 1.00000
  H2 H 0.50625 0.25281 0.25236 1.00000
  H3 H 0.00146 0.74767 0.25453 1.00000
  H4 H 0.00252 0.25464 0.25471 1.00000
  H5 H 0.49414 0.74738 0.74884 1.00000
  H6 H 0.99780 0.74561 0.74638 1.00000
Get direct link