Li3Mn2(P2O7)2

High-Entropy Materials HEA

MP-ID: mp-849644 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Li3Mn2(P2O7)2

MP-ID

mp-849644

Elements

Sites

Density

2.9646

g/cm³

Volume

1,072.26

Å³

Cell a

9.8445

Cell b

9.8316

Cell c

11.3797

α Angle

76.79

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.03	7.3589	5.7	(1,0,1)
12.90	6.8625	14.7	(1,1,0)
14.02	6.3156	41.9	(1,1,1)
16.00	5.5393	100.0	(0,0,2)
18.38	4.8275	27.8	(1,0,2)
18.54	4.7857	4.1	(0,2,0)
18.87	4.7034	11.9	(1,1,2)
19.74	4.4983	33.9	(2,0,1)
20.54	4.3231	30.2	(1,2,1)
20.64	4.3041	6.5	(1,2,0)
21.59	4.1166	13.8	(0,2,2)
21.85	4.0679	1.8	(0,2,-1)
22.21	4.0017	2.0	(1,1,-2)
22.61	3.9330	11.1	(2,1,-1)
23.42	3.7979	2.7	(1,2,2)
23.67	3.7595	10.6	(1,2,-1)
24.10	3.6928	5.3	(0,0,3)
24.19	3.6795	31.9	(2,0,2)
24.57	3.6236	59.9	(2,1,2)
25.45	3.5000	6.7	(1,1,3)
25.77	3.4576	60.5	(1,0,3)
25.89	3.4409	9.2	(2,2,1)
25.97	3.4313	24.8	(2,2,0)
27.27	3.2704	3.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-2.57263

eV/atom

Energy/atom

-7.57194

eV/atom

Energy above Hull

0.0480

eV/atom

Uncorrected Energy

-7.0087

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.1559

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0844

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0161

J/mol·K

Ω Parameter

0.1927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.464%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9370

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7823

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadwtvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849644

Reference Citation

The crystal structure and related material properties of Li3Mn2(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-849644, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3Mn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84453300
_cell_length_b   9.83156200
_cell_length_c   11.37968344
_cell_angle_alpha   76.78841345
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(P2O7)2
_chemical_formula_sum   'Li12 Mn8 P16 O56'
_cell_volume   1072.25571155
_cell_formula_units_Z   4
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
  Li  Li0  1  0.68857400  0.15772400  0.46655400  1.0
  Li  Li1  1  0.35597400  0.08763700  0.97359800  1.0
  Li  Li2  1  0.65786000  0.14996900  0.95876100  1.0
  Li  Li3  1  0.85948800  0.41155900  0.02989100  1.0
  Li  Li4  1  0.16133900  0.32817100  0.54751300  1.0
  Li  Li5  1  0.47196000  0.38643000  0.44826300  1.0
  Li  Li6  1  0.31142600  0.65772400  0.46655400  1.0
  Li  Li7  1  0.64402600  0.58763700  0.97359800  1.0
  Li  Li8  1  0.34214000  0.64996900  0.95876100  1.0
  Li  Li9  1  0.14051200  0.91155900  0.02989100  1.0
  Li  Li10  1  0.83866100  0.82817100  0.54751300  1.0
  Li  Li11  1  0.52804000  0.88643000  0.44826300  1.0
  Mn  Mn12  1  0.16852300  0.20527900  0.32281600  1.0
  Mn  Mn13  1  0.46264800  0.25401700  0.17701100  1.0
  Mn  Mn14  1  0.96688000  0.23899800  0.82668400  1.0
  Mn  Mn15  1  0.67737500  0.29803900  0.67307300  1.0
  Mn  Mn16  1  0.83147700  0.70527900  0.32281600  1.0
  Mn  Mn17  1  0.53735200  0.75401700  0.17701100  1.0
  Mn  Mn18  1  0.03312000  0.73899800  0.82668400  1.0
  Mn  Mn19  1  0.32262500  0.79803900  0.67307300  1.0
  P  P20  1  0.70331300  0.02216000  0.24309100  1.0
  P  P21  1  0.96043800  0.11818000  0.11148800  1.0
  P  P22  1  0.18126700  0.06074400  0.75907600  1.0
  P  P23  1  0.39929700  0.12371400  0.57324900  1.0
  P  P24  1  0.89875600  0.38146500  0.41978400  1.0
  P  P25  1  0.68096000  0.43725300  0.24269900  1.0
  P  P26  1  0.29668700  0.52216000  0.24309100  1.0
  P  P27  1  0.45801200  0.38113600  0.89143700  1.0
  P  P28  1  0.03956200  0.61818000  0.11148800  1.0
  P  P29  1  0.19888400  0.47365300  0.75410300  1.0
  P  P30  1  0.81873300  0.56074400  0.75907600  1.0
  P  P31  1  0.60070300  0.62371400  0.57324900  1.0
  P  P32  1  0.10124400  0.88146500  0.41978400  1.0
  P  P33  1  0.31904000  0.93725300  0.24269900  1.0
  P  P34  1  0.54198800  0.88113600  0.89143700  1.0
  P  P35  1  0.80111600  0.97365300  0.75410300  1.0
  O  O36  1  0.66315700  0.02534500  0.37064300  1.0
  O  O37  1  0.09747100  0.03728100  0.42758000  1.0
  O  O38  1  0.33346800  0.08377600  0.27079300  1.0
  O  O39  1  0.60792300  0.10258100  0.14487400  1.0
  O  O40  1  0.84739400  0.09707600  0.21986600  1.0
  O  O41  1  0.07704300  0.18520900  0.16595000  1.0
  O  O42  1  0.89274200  0.22453000  0.00028700  1.0
  O  O43  1  0.52307500  0.02225900  0.92019800  1.0
  O  O44  1  0.32749600  0.11661800  0.70294400  1.0
  O  O45  1  0.18845100  0.05945200  0.89157300  1.0
  O  O46  1  0.79681800  0.12171100  0.78890000  1.0
  O  O47  1  0.53944800  0.18868100  0.58127500  1.0
  O  O48  1  0.07544800  0.17337100  0.69819800  1.0
  O  O49  1  0.31159200  0.22434600  0.48011100  1.0
  O  O50  1  0.81217700  0.29044700  0.51753800  1.0
  O  O51  1  0.57317100  0.33496300  0.31089000  1.0
  O  O52  1  0.04293000  0.32652000  0.41036900  1.0
  O  O53  1  0.28266100  0.36714800  0.22786700  1.0
  O  O54  1  0.82769500  0.37691500  0.29256200  1.0
  O  O55  1  0.68295300  0.43486300  0.11031600  1.0
  O  O56  1  0.01725500  0.48163000  0.07928600  1.0
  O  O57  1  0.40069700  0.27178700  0.99912500  1.0
  O  O58  1  0.58217600  0.32054100  0.83939800  1.0
  O  O59  1  0.34582100  0.40267100  0.78377000  1.0
  O  O60  1  0.84262800  0.41692800  0.72924500  1.0
  O  O61  1  0.09714700  0.38502400  0.84358100  1.0
  O  O62  1  0.33684300  0.52534500  0.37064300  1.0
  O  O63  1  0.59005900  0.47487700  0.55584900  1.0
  O  O64  1  0.90252900  0.53728100  0.42758000  1.0
  O  O65  1  0.17885800  0.48252600  0.62225400  1.0
  O  O66  1  0.39207700  0.60258100  0.14487400  1.0
  O  O67  1  0.66653200  0.58377600  0.27079300  1.0
  O  O68  1  0.15260600  0.59707600  0.21986600  1.0
  O  O69  1  0.92295700  0.68520900  0.16595000  1.0
  O  O70  1  0.10725800  0.72453000  0.00028700  1.0
  O  O71  1  0.47692500  0.52225900  0.92019800  1.0
  O  O72  1  0.81154900  0.55945200  0.89157300  1.0
  O  O73  1  0.67250400  0.61661800  0.70294400  1.0
  O  O74  1  0.20318200  0.62171100  0.78890000  1.0
  O  O75  1  0.46055200  0.68868100  0.58127500  1.0
  O  O76  1  0.92455200  0.67337100  0.69819800  1.0
  O  O77  1  0.68840800  0.72434600  0.48011100  1.0
  O  O78  1  0.18782300  0.79044700  0.51753800  1.0
  O  O79  1  0.42682900  0.83496300  0.31089000  1.0
  O  O80  1  0.95707000  0.82652000  0.41036900  1.0
  O  O81  1  0.71733900  0.86714800  0.22786700  1.0
  O  O82  1  0.31704700  0.93486300  0.11031600  1.0
  O  O83  1  0.17230500  0.87691500  0.29256200  1.0
  O  O84  1  0.98274500  0.98163000  0.07928600  1.0
  O  O85  1  0.59930300  0.77178700  0.99912500  1.0
  O  O86  1  0.41782400  0.82054100  0.83939800  1.0
  O  O87  1  0.65417900  0.90267100  0.78377000  1.0
  O  O88  1  0.90285300  0.88502400  0.84358100  1.0
  O  O89  1  0.15737200  0.91692800  0.72924500  1.0
  O  O90  1  0.40994100  0.97487700  0.55584900  1.0
  O  O91  1  0.82114200  0.98252600  0.62225400  1.0

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