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CaMnZnH6

Alexandria ALEX

Alex-ID: agm007016331 · Space group: Imma (#74)

Basic Information

Formula
CaMnZnH6
Alex-ID
agm007016331
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
148.24
ų
Cell a
5.9238
Å
Cell b
5.9238
Å
Cell c
5.9238
Å
α angle
120.93
°
β angle
117.80
°
γ angle
91.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnZnH6
Ca
2.00 · 11.1%
Mn
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-66.6530
eV
Raw total energy
-66.6530
eV

Electronic Structure

Indirect band gap
0.0783
eV
Direct band gap
0.0783
eV
DOS at Fermi level
1.8344
Total magnetisation
1.9984
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

MnZn2H5 MnH2 CaH10 Ca2MnH6

Computed at

2024-01-27 22:55:45.540714

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: agm007016331).

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 agm007016331
data_agm007016331
_cell_length_a     5.92384
_cell_length_b     5.92384
_cell_length_c     5.92384
_cell_angle_alpha  120.92607
_cell_angle_beta   117.79954
_cell_angle_gamma  91.12816
_cell_volume       148.24187
_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 0.64359 0.89359 0.75000 1.00000
  Ca2 Ca 0.35641 0.10641 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.08598 0.83598 0.25000 1.00000
  H2 H 0.62534 0.37534 0.25000 1.00000
  H3 H 0.67178 0.35579 0.79625 1.00000
  H4 H 0.05954 0.87553 0.70375 1.00000
  H5 H 0.05954 0.35579 0.18401 1.00000
  H6 H 0.67178 0.87553 0.31599 1.00000
  H7 H 0.91402 0.16402 0.75000 1.00000
  H8 H 0.37466 0.62466 0.75000 1.00000
  H9 H 0.32822 0.64421 0.20375 1.00000
  H10 H 0.94046 0.12447 0.29625 1.00000
  H11 H 0.94046 0.64421 0.81599 1.00000
  H12 H 0.32822 0.12447 0.68401 1.00000
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