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AlCr(CdH4)2

Alexandria ALEX

Alex-ID: agm007252489 · Space group: P1 (#1)

Basic Information

Formula
AlCr(CdH4)2
Alex-ID
agm007252489
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.73
ų
Cell a
5.2456
Å
Cell b
4.6966
Å
Cell c
6.9864
Å
α angle
106.23
°
β angle
112.97
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr(CdH4)2
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-40.0441
eV
Raw total energy
-40.0441
eV

Electronic Structure

Indirect band gap
0.5436
eV
Direct band gap
0.8006
eV
DOS at Fermi level
-0.0047
Total magnetisation
2.9994
μB

Additional Information

Prototype ID

ABC2D8_1961_spg1

Decomposition

AlH3 CrH Cd CdH4

Computed at

2024-02-08 21:48:08

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: agm007252489).

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 agm007252489
data_agm007252489
_cell_length_a     5.24563
_cell_length_b     4.69664
_cell_length_c     6.98645
_cell_angle_alpha  106.23085
_cell_angle_beta   112.97320
_cell_angle_gamma  72.80628
_cell_volume       148.73096
_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
  Al1 Al 0.99372 0.37468 0.84711 1.00000
  Cr1 Cr 0.94408 0.95690 0.00944 1.00000
  Cd1 Cd 0.80367 0.03565 0.38272 1.00000
  Cd2 Cd 0.36109 0.39952 0.50260 1.00000
  H1 H 0.77739 0.72336 0.78020 1.00000
  H2 H 0.19214 0.03447 0.93755 1.00000
  H3 H 0.74277 0.29265 0.92416 1.00000
  H4 H 0.05965 0.15993 0.26236 1.00000
  H5 H 0.69481 0.88130 0.07852 1.00000
  H6 H 0.17491 0.61558 0.07096 1.00000
  H7 H 0.17517 0.28833 0.68230 1.00000
  H8 H 0.08056 0.73763 0.52207 1.00000
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