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CeCr2H7

Alexandria ALEX

Alex-ID: agm006209097 · Space group: Cmm2 (#35)

Basic Information

Formula
CeCr2H7
Alex-ID
agm006209097
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
76.04
ų
Cell a
4.4493
Å
Cell b
6.2959
Å
Cell c
4.4053
Å
α angle
134.48
°
β angle
59.73
°
γ angle
110.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCr2H7
H
7.00 · 70.0%
Ce
1.00 · 10.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-50.7720
eV
Raw total energy
-50.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.1596
Total magnetisation
-0.3633
μB

Additional Information

Prototype ID

AB2C7_743_spg12

Decomposition

Ce(CrH4)2 CrH CeH3

Computed at

2023-12-18 08:13:57

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: agm006209097).

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 agm006209097
data_agm006209097
_cell_length_a     4.44930
_cell_length_b     6.29593
_cell_length_c     4.40529
_cell_angle_alpha  134.47627
_cell_angle_beta   59.72592
_cell_angle_gamma  110.71688
_cell_volume       76.04464
_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
  H1 H 0.18943 0.92992 0.57142 1.00000
  H2 H 0.75776 0.92874 0.56950 1.00000
  H3 H 0.47309 0.62544 0.76648 1.00000
  H4 H 0.97358 0.12435 0.26543 1.00000
  H5 H 0.47295 0.56615 0.20705 1.00000
  H6 H 0.47341 0.12590 0.26717 1.00000
  H7 H 0.97269 0.62702 0.76808 1.00000
  Ce1 Ce 0.97272 0.39203 0.03329 1.00000
  Cr1 Cr 0.32754 0.86829 0.80309 1.00000
  Cr2 Cr 0.61924 0.86955 0.21665 1.00000
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