Navigation

HEAS Data Platform · Materials Science Database

CaMn3(InH6)2

Alexandria ALEX

Alex-ID: agm006563293 · Space group: R-3m (#166)

Basic Information

Formula
CaMn3(InH6)2
Alex-ID
agm006563293
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.38
ų
Cell a
6.3050
Å
Cell b
6.3050
Å
Cell c
6.3050
Å
α angle
59.29
°
β angle
59.29
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn3(InH6)2
Ca
1.00 · 5.6%
Mn
3.00 · 16.7%
In
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-73.8921
eV
Raw total energy
-73.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
5.2343
Total magnetisation
7.7607
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

MnH2 CaH10 Ca2MnH6 In

Computed at

2024-01-27 06:05:49.020475

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: agm006563293).

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 agm006563293
data_agm006563293
_cell_length_a     6.30500
_cell_length_b     6.30500
_cell_length_c     6.30500
_cell_angle_alpha  59.29337
_cell_angle_beta   59.29337
_cell_angle_gamma  59.29337
_cell_volume       174.37957
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.37729 0.37729 0.37729 1.00000
  In2 In 0.62271 0.62271 0.62271 1.00000
  H1 H 0.72764 0.72764 0.12714 1.00000
  H2 H 0.13281 0.13281 0.55432 1.00000
  H3 H 0.55432 0.13281 0.13281 1.00000
  H4 H 0.12714 0.72764 0.72764 1.00000
  H5 H 0.13281 0.55432 0.13281 1.00000
  H6 H 0.72764 0.12714 0.72764 1.00000
  H7 H 0.27236 0.27236 0.87286 1.00000
  H8 H 0.86719 0.86719 0.44568 1.00000
  H9 H 0.44568 0.86719 0.86719 1.00000
  H10 H 0.87286 0.27236 0.27236 1.00000
  H11 H 0.86719 0.44568 0.86719 1.00000
  H12 H 0.27236 0.87286 0.27236 1.00000
Get direct link