Navigation

HEAS Data Platform · Materials Science Database

Mn6Cr2HPd

Alexandria ALEX

Alex-ID: agm007640783 · Space group: Cm (#8)

Basic Information

Formula
Mn6Cr2HPd
Alex-ID
agm007640783
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.67
ų
Cell a
3.6936
Å
Cell b
4.5121
Å
Cell c
7.8940
Å
α angle
96.01
°
β angle
103.56
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Cr2HPd
Mn
6.00 · 60.0%
Cr
2.00 · 20.0%
H
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.0744
eV/atom
Corrected total energy
-81.9527
eV
Raw total energy
-81.9527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.8528
Total magnetisation
3.9568
μB

Additional Information

Prototype ID

ABC2D6_252_spg2

Decomposition

Mn7Pd9 Mn2H MnCr15 Mn

Computed at

2025-05-28 06:38:39

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: agm007640783).

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 agm007640783
data_agm007640783
_cell_length_a     3.69360
_cell_length_b     4.51214
_cell_length_c     7.89401
_cell_angle_alpha  96.00630
_cell_angle_beta   103.55866
_cell_angle_gamma  114.15804
_cell_volume       113.67125
_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 0.19324 0.02274 0.36387 1.00000
  Mn2 Mn 0.10062 0.27358 0.92754 1.00000
  Mn3 Mn 0.32663 0.82094 0.83220 1.00000
  Mn4 Mn 0.65485 0.17150 0.13821 1.00000
  Mn5 Mn 0.86503 0.71111 0.01908 1.00000
  Mn6 Mn 0.76332 0.91278 0.61314 1.00000
  Cr1 Cr 0.43803 0.61816 0.25835 1.00000
  Cr2 Cr 0.53426 0.35174 0.71711 1.00000
  H1 H 0.14394 0.14604 0.14189 1.00000
  Pd1 Pd 0.98008 0.47141 0.48862 1.00000
Get direct link