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Mn2CuSb6

Alexandria ALEX

Alex-ID: agm097670955 · Space group: P1 (#1)

Basic Information

Formula
Mn2CuSb6
Alex-ID
agm097670955
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.66
ų
Cell a
4.1359
Å
Cell b
5.0290
Å
Cell c
10.4921
Å
α angle
95.34
°
β angle
83.76
°
γ angle
87.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuSb6
Mn
2.00 · 22.2%
Cu
1.00 · 11.1%
Sb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.1348
eV/atom
Corrected total energy
-46.0206
eV
Raw total energy
-46.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.2363
Total magnetisation
5.5730
μB

Additional Information

Prototype ID

AB2C6_517_spg12

Decomposition

Sb Cu MnSb

Computed at

2025-04-07 02:44:25

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: agm097670955).

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 agm097670955
data_agm097670955
_cell_length_a     4.13587
_cell_length_b     5.02900
_cell_length_c     10.49213
_cell_angle_alpha  95.33586
_cell_angle_beta   83.75556
_cell_angle_gamma  87.42429
_cell_volume       215.65920
_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 0.22041 0.87822 0.05063 1.00000
  Mn2 Mn 0.74710 0.90056 0.67647 1.00000
  Cu1 Cu 0.62674 0.43234 0.33269 1.00000
  Sb1 Sb 0.77564 0.65960 0.89913 1.00000
  Sb2 Sb 0.30789 0.80527 0.50981 1.00000
  Sb3 Sb 0.18303 0.40233 0.16065 1.00000
  Sb4 Sb 0.78205 0.37384 0.56951 1.00000
  Sb5 Sb 0.66414 0.92991 0.22308 1.00000
  Sb6 Sb 0.19300 0.11793 0.82804 1.00000
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