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Sr2(CrH3)3

Alexandria ALEX

Alex-ID: agm006204580 · Space group: C2/m (#12)

Basic Information

Formula
Sr2(CrH3)3
Alex-ID
agm006204580
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.15
ų
Cell a
11.3888
Å
Cell b
3.7141
Å
Cell c
9.4311
Å
α angle
66.87
°
β angle
28.68
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(CrH3)3
Sr
2.00 · 14.3%
Cr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3100
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-61.8038
eV
Raw total energy
-61.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
3.9909
Total magnetisation
9.4342
μB

Additional Information

Prototype ID

A2B3C9_1482_spg12

Decomposition

SrCrH6 Sr2CrH6 CrH

Computed at

2024-02-01 21:43:50

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: agm006204580).

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 agm006204580
data_agm006204580
_cell_length_a     11.38878
_cell_length_b     3.71412
_cell_length_c     9.43115
_cell_angle_alpha  66.87274
_cell_angle_beta   28.67998
_cell_angle_gamma  80.72445
_cell_volume       160.14533
_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
  Sr1 Sr 0.32064 0.43907 0.90158 1.00000
  Sr2 Sr 0.67936 0.56093 0.09842 1.00000
  Cr1 Cr 0.21382 0.52857 0.36455 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.78618 0.47143 0.63545 1.00000
  H1 H 0.81862 0.69630 0.39268 1.00000
  H2 H 0.86320 0.04021 0.52814 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.13680 0.95979 0.47186 1.00000
  H5 H 0.14505 0.68433 0.24363 1.00000
  H6 H 0.85495 0.31567 0.75637 1.00000
  H7 H 0.18138 0.30370 0.60732 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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