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Mn6CuAs7O24

Alexandria ALEX

Alex-ID: agm021406293 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Mn6CuAs7O24
Alex-ID
agm021406293
Elements
4
Sites
76
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,058.41
ų
Cell a
28.6426
Å
Cell b
5.6020
Å
Cell c
6.9458
Å
α angle
71.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6CuAs7O24
Mn
12.00 · 15.8%
Cu
2.00 · 2.6%
As
14.00 · 18.4%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.8191
eV/atom
Corrected total energy
-559.6918
eV
Raw total energy
-505.8117
eV

Electronic Structure

Indirect band gap
1.0436
eV
Direct band gap
1.0436
eV
DOS at Fermi level
-0.1715
Total magnetisation
60.2828
μB

Additional Information

Prototype ID

AB6C7D24_0_spg11

Decomposition

Mn3Cu2(AsO4)3 Mn3(AsO4)2 Mn(AsO3)2 As2O3

Computed at

2024-10-25 19:45:11.172713

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: agm021406293).

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 agm021406293
data_agm021406293
_cell_length_a     28.64264
_cell_length_b     5.60202
_cell_length_c     6.94575
_cell_angle_alpha  71.74687
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1058.41376
_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 0.54251 0.32151 0.68002 1.00000
  Mn2 Mn 0.04251 0.67849 0.31998 1.00000
  Mn3 Mn 0.95749 0.32151 0.68002 1.00000
  Mn4 Mn 0.45749 0.67849 0.31998 1.00000
  Mn5 Mn 0.40340 0.28641 0.09531 1.00000
  Mn6 Mn 0.90340 0.71359 0.90469 1.00000
  Mn7 Mn 0.18284 0.60692 0.75549 1.00000
  Mn8 Mn 0.59660 0.71359 0.90469 1.00000
  Mn9 Mn 0.81716 0.39308 0.24451 1.00000
  Mn10 Mn 0.31716 0.60692 0.75549 1.00000
  Mn11 Mn 0.09660 0.28641 0.09531 1.00000
  Mn12 Mn 0.68284 0.39308 0.24451 1.00000
  Cu1 Cu 0.25000 0.52707 0.43981 1.00000
  Cu2 Cu 0.75000 0.47293 0.56019 1.00000
  As1 As 0.88876 0.81935 0.37547 1.00000
  As2 As 0.38876 0.18065 0.62453 1.00000
  As3 As 0.11124 0.18065 0.62453 1.00000
  As4 As 0.61124 0.81935 0.37547 1.00000
  As5 As 0.16151 0.72770 0.21373 1.00000
  As6 As 0.66151 0.27230 0.78627 1.00000
  As7 As 0.83849 0.27230 0.78627 1.00000
  As8 As 0.33849 0.72770 0.21373 1.00000
  As9 As 0.75000 0.98287 0.06524 1.00000
  As10 As 0.25000 0.01713 0.93476 1.00000
  As11 As 0.97809 0.22153 0.19947 1.00000
  As12 As 0.02191 0.77847 0.80053 1.00000
  As13 As 0.52191 0.22153 0.19947 1.00000
  As14 As 0.47809 0.77847 0.80053 1.00000
  O1 O 0.98044 0.38451 0.37025 1.00000
  O2 O 0.48044 0.61549 0.62975 1.00000
  O3 O 0.01956 0.61549 0.62975 1.00000
  O4 O 0.51956 0.38451 0.37025 1.00000
  O5 O 0.02970 0.07995 0.17555 1.00000
  O6 O 0.52970 0.92005 0.82445 1.00000
  O7 O 0.97030 0.92005 0.82445 1.00000
  O8 O 0.47030 0.07995 0.17555 1.00000
  O9 O 0.95304 0.39231 0.97498 1.00000
  O10 O 0.45304 0.60769 0.02502 1.00000
  O11 O 0.04696 0.60769 0.02502 1.00000
  O12 O 0.54696 0.39231 0.97498 1.00000
  O13 O 0.94585 0.93929 0.29571 1.00000
  O14 O 0.44585 0.06071 0.70429 1.00000
  O15 O 0.90324 0.62326 0.61289 1.00000
  O16 O 0.55415 0.93929 0.29571 1.00000
  O17 O 0.25000 0.32618 0.79455 1.00000
  O18 O 0.75000 0.67382 0.20545 1.00000
  O19 O 0.25000 0.79467 0.81568 1.00000
  O20 O 0.75000 0.20533 0.18432 1.00000
  O21 O 0.29905 0.98768 0.09679 1.00000
  O22 O 0.79905 0.01232 0.90321 1.00000
  O23 O 0.70095 0.01232 0.90321 1.00000
  O24 O 0.20095 0.98768 0.09679 1.00000
  O25 O 0.84924 0.04151 0.37032 1.00000
  O26 O 0.34924 0.95849 0.62968 1.00000
  O27 O 0.15076 0.95849 0.62968 1.00000
  O28 O 0.65076 0.04151 0.37032 1.00000
  O29 O 0.34045 0.54322 0.06029 1.00000
  O30 O 0.84045 0.45678 0.93971 1.00000
  O31 O 0.65955 0.45678 0.93971 1.00000
  O32 O 0.15955 0.54322 0.06029 1.00000
  O33 O 0.38727 0.89179 0.22860 1.00000
  O34 O 0.88727 0.10821 0.77140 1.00000
  O35 O 0.61273 0.10821 0.77140 1.00000
  O36 O 0.11273 0.89179 0.22860 1.00000
  O37 O 0.31357 0.56981 0.44588 1.00000
  O38 O 0.81357 0.43019 0.55412 1.00000
  O39 O 0.68643 0.43019 0.55412 1.00000
  O40 O 0.18643 0.56981 0.44588 1.00000
  O41 O 0.87636 0.65575 0.20972 1.00000
  O42 O 0.37636 0.34425 0.79028 1.00000
  O43 O 0.12364 0.34425 0.79028 1.00000
  O44 O 0.62364 0.65575 0.20972 1.00000
  O45 O 0.59676 0.62326 0.61289 1.00000
  O46 O 0.09676 0.37674 0.38711 1.00000
  O47 O 0.40324 0.37674 0.38711 1.00000
  O48 O 0.05415 0.06071 0.70429 1.00000
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