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MnCrClO2

Alexandria ALEX

Alex-ID: agm005014433 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MnCrClO2
Alex-ID
agm005014433
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
167.27
ų
Cell a
3.9562
Å
Cell b
6.1101
Å
Cell c
7.0322
Å
α angle
79.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrClO2
Mn
2.00 · 20.0%
Cr
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2214
eV/atom
Formation energy
-1.8870
eV/atom
Corrected total energy
-78.7964
eV
Raw total energy
-68.5995
eV

Electronic Structure

Indirect band gap
1.1262
eV
Direct band gap
1.3354
eV
DOS at Fermi level
-0.0057
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABCD2_1939_spg11

Decomposition

MnCr2O4 CrClO Mn7Cl12O

Computed at

2022-07-04 21:10:56.703074

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: agm005014433).

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 agm005014433
data_agm005014433
_cell_length_a     3.95624
_cell_length_b     6.11010
_cell_length_c     7.03220
_cell_angle_alpha  79.72791
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.26524
_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 0.75000 0.16507 0.57882 1.00000
  Mn2 Mn 0.25000 0.83493 0.42118 1.00000
  Cr1 Cr 0.25000 0.89541 0.88243 1.00000
  Cr2 Cr 0.75000 0.10459 0.11757 1.00000
  Cl1 Cl 0.75000 0.44118 0.26187 1.00000
  Cl2 Cl 0.25000 0.55882 0.73813 1.00000
  O1 O 0.75000 0.95031 0.89717 1.00000
  O2 O 0.25000 0.04969 0.10283 1.00000
  O3 O 0.25000 0.07191 0.62687 1.00000
  O4 O 0.75000 0.92809 0.37313 1.00000
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