Mn11Fe(PO4)12

Alexandria ALEX

Alex-ID: agm005285103 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Mn11Fe(PO4)12

Alex-ID

agm005285103

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

879.97

Å³

Cell a

18.1213

Cell b

4.9170

Cell c

9.8759

α angle

89.87

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn11Fe(PO4)12

11.00 · 15.3%

1.00 · 1.4%

12.00 · 16.7%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0060

eV/atom

Formation energy

-2.4329

eV/atom

Corrected total energy

-587.4094

Raw total energy

-532.4771

Electronic Structure

Indirect band gap

0.3615

Direct band gap

0.3615

DOS at Fermi level

0.4777

Total magnetisation

49.0000

μB

Additional Information

Prototype ID

AB11C12D48_1_spg6

Decomposition

FePO4 MnPO4

Computed at

2023-01-19 14:04:03.460737

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: agm005285103).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005285103
data_agm005285103
_cell_length_a     18.12128
_cell_length_b     4.91704
_cell_length_c     9.87590
_cell_angle_alpha  89.86932
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       879.97015
_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 0.00000 0.92065 0.28932 1.00000
  Mn2 Mn 0.66600 0.91803 0.28873 1.00000
  Mn3 Mn 0.33400 0.91803 0.28873 1.00000
  Mn4 Mn 0.66713 0.57813 0.78742 1.00000
  Mn5 Mn 0.33287 0.57813 0.78742 1.00000
  Mn6 Mn 0.00000 0.58379 0.78907 1.00000
  Mn7 Mn 0.16688 0.42087 0.21061 1.00000
  Mn8 Mn 0.83312 0.42087 0.21061 1.00000
  Mn9 Mn 0.50000 0.41748 0.21211 1.00000
  Mn10 Mn 0.16747 0.08513 0.70968 1.00000
  Mn11 Mn 0.83253 0.08513 0.70968 1.00000
  Fe1 Fe 0.50000 0.04667 0.72202 1.00000
  P1 P 0.16701 0.90858 0.39876 1.00000
  P2 P 0.83299 0.90858 0.39876 1.00000
  P3 P 0.50000 0.90090 0.39972 1.00000
  P4 P 0.16690 0.59516 0.89855 1.00000
  P5 P 0.83310 0.59516 0.89855 1.00000
  P6 P 0.50000 0.59110 0.90315 1.00000
  P7 P 0.00000 0.40937 0.10114 1.00000
  P8 P 0.66654 0.40712 0.10044 1.00000
  P9 P 0.33346 0.40712 0.10044 1.00000
  P10 P 0.00000 0.09506 0.60074 1.00000
  P11 P 0.66461 0.09219 0.60084 1.00000
  P12 P 0.33539 0.09219 0.60084 1.00000
  O1 O 0.16742 0.85914 0.55298 1.00000
  O2 O 0.83258 0.85914 0.55298 1.00000
  O3 O 0.50000 0.84941 0.55257 1.00000
  O4 O 0.23349 0.76265 0.32938 1.00000
  O5 O 0.10009 0.76343 0.33027 1.00000
  O6 O 0.89991 0.76343 0.33027 1.00000
  O7 O 0.76651 0.76265 0.32938 1.00000
  O8 O 0.56681 0.75680 0.32955 1.00000
  O9 O 0.43319 0.75680 0.32955 1.00000
  O10 O 0.00000 0.78460 0.62412 1.00000
  O11 O 0.66602 0.78095 0.62366 1.00000
  O12 O 0.33398 0.78095 0.62366 1.00000
  O13 O 0.00000 0.71942 0.12471 1.00000
  O14 O 0.33350 0.71717 0.12380 1.00000
  O15 O 0.66650 0.71717 0.12380 1.00000
  O16 O 0.23387 0.74090 0.82973 1.00000
  O17 O 0.10027 0.74063 0.82915 1.00000
  O18 O 0.76613 0.74090 0.82973 1.00000
  O19 O 0.56571 0.74323 0.83065 1.00000
  O20 O 0.89973 0.74063 0.82915 1.00000
  O21 O 0.43429 0.74323 0.83065 1.00000
  O22 O 0.16663 0.64459 0.05255 1.00000
  O23 O 0.83337 0.64459 0.05255 1.00000
  O24 O 0.50000 0.65042 0.05596 1.00000
  O25 O 0.00000 0.36008 0.94704 1.00000
  O26 O 0.66573 0.35766 0.94625 1.00000
  O27 O 0.33427 0.35766 0.94625 1.00000
  O28 O 0.06673 0.26343 0.17020 1.00000
  O29 O 0.93327 0.26343 0.17020 1.00000
  O30 O 0.73353 0.26191 0.16885 1.00000
  O31 O 0.39996 0.26024 0.16962 1.00000
  O32 O 0.26647 0.26191 0.16885 1.00000
  O33 O 0.60004 0.26024 0.16962 1.00000
  O34 O 0.16728 0.28523 0.87466 1.00000
  O35 O 0.83272 0.28523 0.87466 1.00000
  O36 O 0.50000 0.28576 0.87874 1.00000
  O37 O 0.16704 0.21896 0.37532 1.00000
  O38 O 0.50000 0.21121 0.37528 1.00000
  O39 O 0.83296 0.21896 0.37532 1.00000
  O40 O 0.06680 0.24006 0.66982 1.00000
  O41 O 0.93320 0.24006 0.66982 1.00000
  O42 O 0.73119 0.23848 0.67102 1.00000
  O43 O 0.26881 0.23848 0.67102 1.00000
  O44 O 0.40289 0.23159 0.66964 1.00000
  O45 O 0.59711 0.23159 0.66964 1.00000
  O46 O 0.00000 0.14524 0.44662 1.00000
  O47 O 0.66569 0.14219 0.44674 1.00000
  O48 O 0.33431 0.14219 0.44674 1.00000

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