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MnCr3H

Alexandria ALEX

Alex-ID: agm006629671 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MnCr3H
Alex-ID
agm006629671
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
192.28
ų
Cell a
6.3350
Å
Cell b
4.1552
Å
Cell c
9.3951
Å
α angle
90.00
°
β angle
128.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3H
Mn
4.00 · 20.0%
Cr
12.00 · 60.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.0655
eV/atom
Corrected total energy
-163.8079
eV
Raw total energy
-163.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
19.8284
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC3_1250_spg14

Decomposition

MnCr15 Mn2H MnCrH2

Computed at

2025-05-27 12:33:55

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: agm006629671).

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 agm006629671
data_agm006629671
_cell_length_a     6.33504
_cell_length_b     4.15521
_cell_length_c     9.39511
_cell_angle_alpha  90.00000
_cell_angle_beta   128.96783
_cell_angle_gamma  90.00000
_cell_volume       192.28458
_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
  Mn1 Mn 0.65378 0.30407 0.27605 1.00000
  Mn2 Mn 0.34622 0.69593 0.72395 1.00000
  Mn3 Mn 0.34622 0.80407 0.22395 1.00000
  Mn4 Mn 0.65378 0.19593 0.77605 1.00000
  Cr1 Cr 0.91268 0.19511 0.14987 1.00000
  Cr2 Cr 0.08732 0.80489 0.85013 1.00000
  Cr3 Cr 0.08732 0.69511 0.35013 1.00000
  Cr4 Cr 0.91268 0.30489 0.64987 1.00000
  Cr5 Cr 0.82074 0.76467 0.47124 1.00000
  Cr6 Cr 0.17926 0.23533 0.52876 1.00000
  Cr7 Cr 0.17926 0.26467 0.02876 1.00000
  Cr8 Cr 0.82074 0.73533 0.97124 1.00000
  Cr9 Cr 0.43254 0.23966 0.40702 1.00000
  Cr10 Cr 0.56746 0.76034 0.59298 1.00000
  Cr11 Cr 0.56746 0.73966 0.09298 1.00000
  Cr12 Cr 0.43254 0.26034 0.90702 1.00000
  H1 H 0.87650 0.00900 0.31808 1.00000
  H2 H 0.12350 0.99100 0.68192 1.00000
  H3 H 0.12350 0.50900 0.18192 1.00000
  H4 H 0.87650 0.49100 0.81808 1.00000
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