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Cr3(FeH2)2

Alexandria ALEX

Alex-ID: agm005693413 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr3(FeH2)2
Alex-ID
agm005693413
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
63.12
ų
Cell a
2.6138
Å
Cell b
2.6138
Å
Cell c
10.6692
Å
α angle
90.11
°
β angle
89.89
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(FeH2)2
Cr
3.00 · 33.3%
Fe
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-59.0419
eV
Raw total energy
-59.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3121
Total magnetisation
0.8205
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

CrFeH2 CrFe11 CrH

Computed at

2023-06-27 03:53:31.913248

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: agm005693413).

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 agm005693413
data_agm005693413
_cell_length_a     2.61384
_cell_length_b     2.61384
_cell_length_c     10.66919
_cell_angle_alpha  90.10966
_cell_angle_beta   89.89033
_cell_angle_gamma  120.01818
_cell_volume       63.11590
_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 0.66412 0.33588 0.40269 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.33588 0.66412 0.59731 1.00000
  Fe1 Fe 0.66760 0.33240 0.79828 1.00000
  Fe2 Fe 0.33240 0.66760 0.20172 1.00000
  H1 H 0.33387 0.66613 0.89416 1.00000
  H2 H 0.99817 0.00182 0.30130 1.00000
  H3 H 0.00183 0.99818 0.69870 1.00000
  H4 H 0.66613 0.33387 0.10584 1.00000
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