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MgMnHC

Alexandria ALEX

Alex-ID: agm006907375 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
MgMnHC
Alex-ID
agm006907375
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
82.94
ų
Cell a
3.5073
Å
Cell b
3.5073
Å
Cell c
6.7426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnHC
H
2.00 · 25.0%
Mg
2.00 · 25.0%
Mn
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-46.3709
eV
Raw total energy
-46.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.0154
Total magnetisation
2.2760
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Mg3MnH7 Mn23C6 Mg C

Computed at

2024-01-03 01:55:39.806828

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: agm006907375).

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 agm006907375
data_agm006907375
_cell_length_a     3.50734
_cell_length_b     3.50734
_cell_length_c     6.74259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.94363
_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
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.65670 1.00000
  Mg2 Mg 0.00000 0.50000 0.34330 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.50000 0.88153 1.00000
  C2 C 0.50000 0.00000 0.11847 1.00000
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