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LaMnBr3Cl2

Alexandria ALEX

Alex-ID: agm071185409 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
LaMnBr3Cl2
Alex-ID
agm071185409
Elements
4
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
882.06
ų
Cell a
9.5903
Å
Cell b
9.5903
Å
Cell c
9.5903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMnBr3Cl2
La
4.00 · 14.3%
Mn
4.00 · 14.3%
Br
12.00 · 42.9%
Cl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.3719
eV/atom
Formation energy
-1.4326
eV/atom
Corrected total energy
-126.6063
eV
Raw total energy
-126.6063
eV

Electronic Structure

Indirect band gap
0.3857
eV
Direct band gap
0.4043
eV
DOS at Fermi level
2.1181
Total magnetisation
20.2079
μB

Additional Information

Prototype ID

ABC2D3_215_spg212

Decomposition

MnBr2 LaCl3 LaBr3

Computed at

2024-08-05 22:06:42.289174

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: agm071185409).

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 agm071185409
data_agm071185409
_cell_length_a     9.59031
_cell_length_b     9.59031
_cell_length_c     9.59031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       882.06051
_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
  La1 La 0.12500 0.12500 0.12500 1.00000
  La2 La 0.37500 0.87500 0.62500 1.00000
  La3 La 0.87500 0.62500 0.37500 1.00000
  La4 La 0.62500 0.37500 0.87500 1.00000
  Mn1 Mn 0.62500 0.62500 0.62500 1.00000
  Mn2 Mn 0.87500 0.37500 0.12500 1.00000
  Mn3 Mn 0.37500 0.12500 0.87500 1.00000
  Mn4 Mn 0.12500 0.87500 0.37500 1.00000
  Br1 Br 0.12500 0.67656 0.57344 1.00000
  Br2 Br 0.37500 0.32344 0.07344 1.00000
  Br3 Br 0.87500 0.17656 0.92656 1.00000
  Br4 Br 0.62500 0.82344 0.42656 1.00000
  Br5 Br 0.57344 0.12500 0.67656 1.00000
  Br6 Br 0.07344 0.37500 0.32344 1.00000
  Br7 Br 0.92656 0.87500 0.17656 1.00000
  Br8 Br 0.42656 0.62500 0.82344 1.00000
  Br9 Br 0.67656 0.57344 0.12500 1.00000
  Br10 Br 0.32344 0.07344 0.37500 1.00000
  Br11 Br 0.17656 0.92656 0.87500 1.00000
  Br12 Br 0.82344 0.42656 0.62500 1.00000
  Cl1 Cl 0.48961 0.48961 0.48961 1.00000
  Cl2 Cl 0.01039 0.51039 0.98961 1.00000
  Cl3 Cl 0.51039 0.98961 0.01039 1.00000
  Cl4 Cl 0.98961 0.01039 0.51039 1.00000
  Cl5 Cl 0.73961 0.23961 0.26039 1.00000
  Cl6 Cl 0.76039 0.76039 0.76039 1.00000
  Cl7 Cl 0.23961 0.26039 0.73961 1.00000
  Cl8 Cl 0.26039 0.73961 0.23961 1.00000
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