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Sr2VCrH8

Alexandria ALEX

Alex-ID: agm007266554 · Space group: C2/m (#12)

Basic Information

Formula
Sr2VCrH8
Alex-ID
agm007266554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.18
ų
Cell a
5.2860
Å
Cell b
4.9079
Å
Cell c
5.8310
Å
α angle
114.92
°
β angle
90.42
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VCrH8
Sr
2.00 · 16.7%
V
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.2848
eV/atom
Corrected total energy
-51.4568
eV
Raw total energy
-51.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
2.8251
Total magnetisation
3.4155
μB

Additional Information

Prototype ID

ABC2D8_318_spg2

Decomposition

Sr2CrH6 SrVH5 Cr

Computed at

2024-03-16 06:56:53.342174

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: agm007266554).

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 agm007266554
data_agm007266554
_cell_length_a     5.28601
_cell_length_b     4.90786
_cell_length_c     5.83097
_cell_angle_alpha  114.91766
_cell_angle_beta   90.41954
_cell_angle_gamma  90.32658
_cell_volume       137.18159
_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 0.23994 0.66915 0.33738 1.00000
  Sr2 Sr 0.76006 0.33085 0.66262 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95297 0.83975 0.67774 1.00000
  H2 H 0.76521 0.27637 0.06558 1.00000
  H3 H 0.76210 0.78865 0.06445 1.00000
  H4 H 0.04703 0.16025 0.32226 1.00000
  H5 H 0.23479 0.72363 0.93442 1.00000
  H6 H 0.23790 0.21135 0.93555 1.00000
  H7 H 0.46196 0.16674 0.33620 1.00000
  H8 H 0.53804 0.83326 0.66380 1.00000
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