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Cr2(H3N)3

Alexandria ALEX

Alex-ID: agm006205252 · Space group: P1 (#1)

Basic Information

Formula
Cr2(H3N)3
Alex-ID
agm006205252
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.49
ų
Cell a
2.6668
Å
Cell b
3.7920
Å
Cell c
13.1417
Å
α angle
90.27
°
β angle
89.65
°
γ angle
135.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2(H3N)3
Cr
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3959
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-73.2365
eV
Raw total energy
-73.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.1050
Total magnetisation
0.0814
μB

Additional Information

Prototype ID

A2B3C9_1439_spg1

Decomposition

CrH Cr2N H3N

Computed at

2024-02-07 11:17:53

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: agm006205252).

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 agm006205252
data_agm006205252
_cell_length_a     2.66682
_cell_length_b     3.79197
_cell_length_c     13.14175
_cell_angle_alpha  90.27336
_cell_angle_beta   89.65495
_cell_angle_gamma  135.29482
_cell_volume       93.48504
_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 0.38433 0.73068 0.69753 1.00000
  Cr2 Cr 0.34292 0.20524 0.30329 1.00000
  N1 N 0.34451 0.70504 0.24640 1.00000
  N2 N 0.34182 0.26165 0.00740 1.00000
  N3 N 0.38273 0.23052 0.75556 1.00000
  H1 H 0.84031 0.70547 0.38628 1.00000
  H2 H 0.84068 0.20537 0.38613 1.00000
  H3 H 0.89335 0.17855 0.02897 1.00000
  H4 H 0.88684 0.73046 0.61488 1.00000
  H5 H 0.38748 0.72958 0.57695 1.00000
  H6 H 0.34165 0.20646 0.42406 1.00000
  H7 H 0.88653 0.23031 0.61480 1.00000
  H8 H 0.34373 0.25351 0.92925 1.00000
  H9 H 0.78312 0.62716 0.02852 1.00000
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