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ZrMn(CrH3)2

Alexandria ALEX

Alex-ID: agm007997239 · Space group: P-1 (#2)

Basic Information

Formula
ZrMn(CrH3)2
Alex-ID
agm007997239
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.45
ų
Cell a
4.2546
Å
Cell b
5.6342
Å
Cell c
6.6010
Å
α angle
110.25
°
β angle
89.70
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn(CrH3)2
Zr
2.00 · 10.0%
Mn
2.00 · 10.0%
Cr
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.1607
eV/atom
Corrected total energy
-116.0190
eV
Raw total energy
-116.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
9.5590
Total magnetisation
1.9467
μB

Additional Information

Prototype ID

ABC2D6_875_spg15

Decomposition

Zr4H15 MnCrH2 ZrH2 CrH

Computed at

2025-04-28 17:39:27

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: agm007997239).

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 agm007997239
data_agm007997239
_cell_length_a     4.25462
_cell_length_b     5.63419
_cell_length_c     6.60104
_cell_angle_alpha  110.25438
_cell_angle_beta   89.69707
_cell_angle_gamma  90.08311
_cell_volume       148.44909
_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
  Zr1 Zr 0.75281 0.27921 0.56907 1.00000
  Zr2 Zr 0.24719 0.72079 0.43093 1.00000
  Mn1 Mn 0.74801 0.85471 0.18161 1.00000
  Mn2 Mn 0.25199 0.14529 0.81839 1.00000
  Cr1 Cr 0.24100 0.10774 0.15461 1.00000
  Cr2 Cr 0.24979 0.66218 0.90848 1.00000
  Cr3 Cr 0.75900 0.89226 0.84539 1.00000
  Cr4 Cr 0.75021 0.33782 0.09152 1.00000
  H1 H 0.98875 0.37685 0.86954 1.00000
  H2 H 0.53919 0.99250 0.66150 1.00000
  H3 H 0.01125 0.62315 0.13046 1.00000
  H4 H 0.46081 0.00750 0.33850 1.00000
  H5 H 0.99691 0.36851 0.32055 1.00000
  H6 H 0.50821 0.62913 0.68125 1.00000
  H7 H 0.00309 0.63149 0.67945 1.00000
  H8 H 0.49179 0.37087 0.31875 1.00000
  H9 H 0.49588 0.61718 0.13305 1.00000
  H10 H 0.81245 0.86481 0.43450 1.00000
  H11 H 0.50412 0.38282 0.86695 1.00000
  H12 H 0.18755 0.13519 0.56550 1.00000
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