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CaCr(CuH4)2

Alexandria ALEX

Alex-ID: agm007303976 · Space group: P-1 (#2)

Basic Information

Formula
CaCr(CuH4)2
Alex-ID
agm007303976
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.54
ų
Cell a
4.4559
Å
Cell b
4.2350
Å
Cell c
6.5480
Å
α angle
78.98
°
β angle
81.30
°
γ angle
66.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr(CuH4)2
Ca
1.00 · 8.3%
Cr
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-46.7432
eV
Raw total energy
-46.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
1.5558
Total magnetisation
3.1124
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

CaCrH5 CaH10 CrH Cu

Computed at

2024-02-08 09:28:38

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: agm007303976).

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 agm007303976
data_agm007303976
_cell_length_a     4.45588
_cell_length_b     4.23499
_cell_length_c     6.54800
_cell_angle_alpha  78.97727
_cell_angle_beta   81.29770
_cell_angle_gamma  66.14031
_cell_volume       110.54269
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.40587 0.33303 0.17442 1.00000
  Cu2 Cu 0.59413 0.66697 0.82558 1.00000
  H1 H 0.26768 0.04072 0.77517 1.00000
  H2 H 0.59703 0.26666 0.92448 1.00000
  H3 H 0.92823 0.75068 0.84374 1.00000
  H4 H 0.73232 0.95928 0.22483 1.00000
  H5 H 0.40297 0.73334 0.07552 1.00000
  H6 H 0.07177 0.24932 0.15626 1.00000
  H7 H 0.31013 0.39877 0.41236 1.00000
  H8 H 0.68987 0.60123 0.58764 1.00000
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