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Cr5H2

Alexandria ALEX

Alex-ID: agm089709568 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Cr5H2
Alex-ID
agm089709568
Elements
2
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
190.37
ų
Cell a
4.1939
Å
Cell b
4.1511
Å
Cell c
12.6596
Å
α angle
89.21
°
β angle
90.00
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5H2
Cr
15.00 · 71.4%
H
6.00 · 28.6%

Energy & Stability

Energy above hull
0.1544
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-161.7710
eV
Raw total energy
-161.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
17.5794
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_837_spg1

Decomposition

CrH Cr

Computed at

2025-05-26 20:32:43

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: agm089709568).

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 agm089709568
data_agm089709568
_cell_length_a     4.19386
_cell_length_b     4.15113
_cell_length_c     12.65958
_cell_angle_alpha  89.21365
_cell_angle_beta   89.99624
_cell_angle_gamma  120.24585
_cell_volume       190.36766
_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 0.95628 0.93560 0.20776 1.00000
  Cr2 Cr 0.97833 0.90710 0.79304 1.00000
  Cr3 Cr 0.61548 0.26862 0.54121 1.00000
  Cr4 Cr 0.56578 0.25507 0.12603 1.00000
  Cr5 Cr 0.27790 0.59840 0.87399 1.00000
  Cr6 Cr 0.30577 0.59250 0.46168 1.00000
  Cr7 Cr 0.98130 0.96806 0.40093 1.00000
  Cr8 Cr 0.98970 0.94220 0.60194 1.00000
  Cr9 Cr 0.63625 0.27857 0.73638 1.00000
  Cr10 Cr 0.59234 0.28367 0.94012 1.00000
  Cr11 Cr 0.27957 0.61748 0.07084 1.00000
  Cr12 Cr 0.33352 0.63415 0.27367 1.00000
  Cr13 Cr 0.93096 0.90930 0.99678 1.00000
  Cr14 Cr 0.61788 0.25105 0.33133 1.00000
  Cr15 Cr 0.25448 0.55458 0.66702 1.00000
  H1 H 0.91780 0.16846 0.09904 1.00000
  H2 H 0.89368 0.15481 0.88811 1.00000
  H3 H 0.87571 0.52263 0.43454 1.00000
  H4 H 0.90174 0.49348 0.22108 1.00000
  H5 H 0.54444 0.82662 0.76466 1.00000
  H6 H 0.55109 0.83764 0.56986 1.00000
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