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MnFe2(PO9)2

High-Entropy Materials HEA

MP-ID: mp-1180291 · Space group: P-1 (#2)

Basic Information

Formula
MnFe2(PO9)2
MP-ID
mp-1180291
Elements
4
Sites
23
Density
2.4307
g/cm³
Volume
352.89
ų
Cell a
5.3254
Å
Cell b
7.2202
Å
Cell c
10.1015
Å
α Angle
96.54
°
β Angle
99.76
°
γ Angle
110.22
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.04 9.7805 100.0 (0,0,1)
13.30 6.6562 63.2 (0,1,0)
14.63 6.0531 10.5 (0,1,-1)
18.12 4.8949 49.2 (1,-1,0)
18.14 4.8903 46.9 (0,0,2)
18.22 4.8702 2.0 (1,0,0)
18.44 4.8109 56.5 (1,0,-1)
20.43 4.3469 2.6 (0,1,-2)
21.00 4.2308 4.8 (1,-1,1)
22.14 4.0153 38.6 (1,0,1)
22.70 3.9175 27.7 (1,0,-2)
24.52 3.6310 2.3 (0,1,2)
24.57 3.6227 10.6 (1,-1,-2)
25.67 3.4702 1.1 (1,1,-1)
26.20 3.4011 9.7 (1,-2,0)
26.40 3.3762 6.5 (1,1,0)
26.63 3.3469 2.7 (0,2,-1)
26.79 3.3281 48.2 (0,2,0)
26.88 3.3167 9.3 (1,-1,2)
27.47 3.2470 18.3 (1,-2,1)
28.07 3.1788 1.3 (1,-2,-1)
28.14 3.1709 8.1 (0,1,-3)
28.62 3.1190 2.6 (1,0,2)
29.35 3.0426 20.6 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.78236
eV/atom
Energy/atom
-6.26046
eV/atom
Energy above Hull
0.6823
eV/atom
Uncorrected Energy
-5.8658
eV/atom
Volume/atom
15.34
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
15.0010
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.042510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.783
Element Family
Metalloid-Nonmetal
Solute Fraction
0.217
Interstitial Fraction
0.087

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7529
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2598
J/mol·K
Ω Parameter
1.0313
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.174%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6380
smaller = more stable mixing
VEC
4.565
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.784
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5431
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180291
Reference Citation

The crystal structure and related material properties of MnFe2(PO9)2 were obtained from the Materials Project database (MP-ID: mp-1180291, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MnFe2(PO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32543200
_cell_length_b   7.22015907
_cell_length_c   10.10152247
_cell_angle_alpha   96.54352773
_cell_angle_beta   99.75977914
_cell_angle_gamma   110.21982185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2(PO9)2
_chemical_formula_sum   'Mn1 Fe2 P2 O18'
_cell_volume   352.88951974
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.00000000  1.0
  P  P3  1  0.49117600  0.40681100  0.17751200  1.0
  P  P4  1  0.50882400  0.59318900  0.82248800  1.0
  O  O5  1  0.56503100  0.39131200  0.32810400  1.0
  O  O6  1  0.43496900  0.60868800  0.67189600  1.0
  O  O7  1  0.75261700  0.50792700  0.12786900  1.0
  O  O8  1  0.24738300  0.49207300  0.87213100  1.0
  O  O9  1  0.35989600  0.18371700  0.09257700  1.0
  O  O10  1  0.64010400  0.81628300  0.90742300  1.0
  O  O11  1  0.29800200  0.52189400  0.15612800  1.0
  O  O12  1  0.70199800  0.47810600  0.84387200  1.0
  O  O13  1  0.00030200  0.93926300  0.17040600  1.0
  O  O14  1  0.99969800  0.06073700  0.82959400  1.0
  O  O15  1  0.30671700  0.15169500  0.53943800  1.0
  O  O16  1  0.69328300  0.84830500  0.46056200  1.0
  O  O17  1  0.19587300  0.48776400  0.42146500  1.0
  O  O18  1  0.80412700  0.51223600  0.57853500  1.0
  O  O19  1  0.62849600  0.89752600  0.35083000  1.0
  O  O20  1  0.37150400  0.10247400  0.64917000  1.0
  O  O21  1  0.13412800  0.80101800  0.00849100  1.0
  O  O22  1  0.86587200  0.19898200  0.99150900  1.0
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