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MnCr2HPd

Alexandria ALEX

Alex-ID: agm007199253 · Space group: P2_1 (#4)

Basic Information

Formula
MnCr2HPd
Alex-ID
agm007199253
Elements
4
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
120.09
ų
Cell a
5.4410
Å
Cell b
4.4403
Å
Cell c
5.8464
Å
α angle
90.00
°
β angle
121.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2HPd
Mn
2.00 · 20.0%
Cr
4.00 · 40.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-72.6206
eV
Raw total energy
-72.6206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.7952
Total magnetisation
8.1897
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

MnHPd3 MnCr15 Mn3Pd5 MnCrH2

Computed at

2025-04-29 18:46:37

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: agm007199253).

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 agm007199253
data_agm007199253
_cell_length_a     5.44100
_cell_length_b     4.44033
_cell_length_c     5.84640
_cell_angle_alpha  90.00000
_cell_angle_beta   121.76435
_cell_angle_gamma  90.00000
_cell_volume       120.09202
_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 0.77121 0.77679 0.64322 1.00000
  Mn2 Mn 0.22879 0.27679 0.35678 1.00000
  Cr1 Cr 0.19491 0.26138 0.84418 1.00000
  Cr2 Cr 0.73917 0.27264 0.38470 1.00000
  Cr3 Cr 0.80509 0.76138 0.15582 1.00000
  Cr4 Cr 0.26083 0.77264 0.61530 1.00000
  H1 H 0.14142 0.66095 0.83318 1.00000
  H2 H 0.85858 0.16095 0.16682 1.00000
  Pd1 Pd 0.32453 0.77926 0.17007 1.00000
  Pd2 Pd 0.67547 0.27926 0.82993 1.00000
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