Navigation

HEAS Data Platform · Materials Science Database

Ca5Mn(HN2)2

Alexandria ALEX

Alex-ID: agm004680552 · Space group: Amm2 (#38)

Basic Information

Formula
Ca5Mn(HN2)2
Alex-ID
agm004680552
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.76
ų
Cell a
5.7579
Å
Cell b
5.4739
Å
Cell c
6.8921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mn(HN2)2
Ca
5.00 · 41.7%
Mn
1.00 · 8.3%
H
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.7768
eV/atom
Corrected total energy
-66.7910
eV
Raw total energy
-66.7910
eV

Electronic Structure

Indirect band gap
0.3903
eV
Direct band gap
0.4661
eV
DOS at Fermi level
0.1629
Total magnetisation
3.0057
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

CaHN Ca6Mn2HN6 Ca2HN CaH2

Computed at

2022-06-22 21:46:08.258897

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: agm004680552).

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 agm004680552
data_agm004680552
_cell_length_a     5.75787
_cell_length_b     5.47391
_cell_length_c     6.89211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.73138
_cell_volume       184.75548
_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
  Ca1 Ca 0.07840 0.36064 0.22550 1.00000
  Ca2 Ca 0.40477 0.00000 0.50000 1.00000
  Ca3 Ca 0.07840 0.36064 0.77450 1.00000
  Ca4 Ca 0.71776 0.63936 0.77450 1.00000
  Ca5 Ca 0.71776 0.63936 0.22550 1.00000
  Mn1 Mn 0.40911 1.00000 0.00000 1.00000
  H1 H 0.96312 0.56307 0.50000 1.00000
  H2 H 0.40005 0.43693 0.50000 1.00000
  N1 N 0.60011 1.00000 0.21144 1.00000
  N2 N 0.60011 1.00000 0.78856 1.00000
  N3 N 0.37513 0.31419 0.00000 1.00000
  N4 N 0.06094 0.68581 0.00000 1.00000
Get direct link