Li9Mn7(PO4)12

High-Entropy Materials HEA

MP-ID: mp-778041 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li9Mn7(PO4)12

MP-ID

mp-778041

Elements

Sites

Density

2.9392

g/cm³

Volume

896.42

Å³

Cell a

8.5619

Cell b

8.7232

Cell c

12.0027

α Angle

90.42

β Angle

90.07

γ Angle

90.12

Space Group

Point Group

Crystal System

Triclinic

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
7.37	12.0024	14.6	(0,0,1)
10.14	8.7229	8.7	(0,1,0)
10.33	8.5619	7.7	(1,0,0)
12.50	7.0810	7.5	(0,1,-1)
12.59	7.0318	5.9	(0,1,1)
12.69	6.9740	5.0	(1,0,-1)
12.71	6.9663	6.8	(1,0,1)
14.48	6.1169	3.9	(1,-1,0)
14.51	6.1037	3.8	(1,1,0)
14.76	6.0012	15.7	(0,0,2)
16.24	5.4595	21.1	(1,-1,1)
16.25	5.4538	20.4	(1,1,-1)
16.29	5.4405	5.4	(1,-1,-1)
16.33	5.4275	5.4	(1,1,1)
17.88	4.9612	1.7	(0,1,-2)
18.00	4.9273	2.5	(0,1,2)
18.04	4.9169	1.7	(1,0,-2)
18.06	4.9116	2.3	(1,0,2)
20.36	4.3615	47.2	(0,2,0)
20.69	4.2931	52.8	(1,-1,2)
20.69	4.2921	55.8	(1,1,-2)
20.75	4.2809	47.0	(2,0,0)
20.78	4.2746	50.0	(1,-1,-2)
20.82	4.2666	52.4	(1,1,2)

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Energy Properties

Formation Energy/atom

-2.43419

eV/atom

Energy/atom

-7.48422

eV/atom

Energy above Hull

0.0355

eV/atom

Uncorrected Energy

-6.8967

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

1.4019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0138

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0540

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7628

J/mol·K

Ω Parameter

0.2158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9236

smaller = more stable mixing

VEC

4.079

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7603

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefguz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778041

Reference Citation

The crystal structure and related material properties of Li9Mn7(PO4)12 were obtained from the Materials Project database (MP-ID: mp-778041, 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_Li9Mn7(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56187600
_cell_length_b   8.72317517
_cell_length_c   12.00272908
_cell_angle_alpha   90.42028783
_cell_angle_beta   90.06590859
_cell_angle_gamma   90.12320686
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7(PO4)12
_chemical_formula_sum   'Li9 Mn7 P12 O48'
_cell_volume   896.41795566
_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
  Li  Li0  1  0.78283000  0.27668700  0.18242000  1.0
  Li  Li1  1  0.78443800  0.21924800  0.81859700  1.0
  Li  Li2  1  0.71442800  0.77879400  0.31637100  1.0
  Li  Li3  1  0.71252200  0.72094100  0.67939900  1.0
  Li  Li4  1  0.28429100  0.28399500  0.32403100  1.0
  Li  Li5  1  0.27912400  0.23819600  0.68074100  1.0
  Li  Li6  1  0.24991900  0.53856200  0.61502400  1.0
  Li  Li7  1  0.21647200  0.77777400  0.18203200  1.0
  Li  Li8  1  0.21672400  0.71671600  0.80879700  1.0
  Mn  Mn9  1  0.75139300  0.03601400  0.61127200  1.0
  Mn  Mn10  1  0.75440400  0.46433900  0.38733600  1.0
  Mn  Mn11  1  0.75013800  0.96392000  0.11378200  1.0
  Mn  Mn12  1  0.74881600  0.53358700  0.88579000  1.0
  Mn  Mn13  1  0.25297600  0.46502200  0.11494200  1.0
  Mn  Mn14  1  0.25167000  0.03751100  0.88501200  1.0
  Mn  Mn15  1  0.24556600  0.96231500  0.38782000  1.0
  P  P16  1  0.89513900  0.60417900  0.14746500  1.0
  P  P17  1  0.89605000  0.89292800  0.85342800  1.0
  P  P18  1  0.60779900  0.38800800  0.64648800  1.0
  P  P19  1  0.60425400  0.10676000  0.35464900  1.0
  P  P20  1  0.39317100  0.89790900  0.64841500  1.0
  P  P21  1  0.39732700  0.60698300  0.35466200  1.0
  P  P22  1  0.10485800  0.39366000  0.86057600  1.0
  P  P23  1  0.10693900  0.10715000  0.14629600  1.0
  P  P24  1  0.96450300  0.74900200  0.50068400  1.0
  P  P25  1  0.53375500  0.25318800  0.00009600  1.0
  P  P26  1  0.46441000  0.75086900  0.99817700  1.0
  P  P27  1  0.03420400  0.24748000  0.50109000  1.0
  O  O28  1  0.93843100  0.35064600  0.42187700  1.0
  O  O29  1  0.93926900  0.13400500  0.57150800  1.0
  O  O30  1  0.92630100  0.10510500  0.15616200  1.0
  O  O31  1  0.92186200  0.38942500  0.85050300  1.0
  O  O32  1  0.84933000  0.84132300  0.57856600  1.0
  O  O33  1  0.85079900  0.66455700  0.41713000  1.0
  O  O34  1  0.84318800  0.56062800  0.02904200  1.0
  O  O35  1  0.84620800  0.93853800  0.97024800  1.0
  O  O36  1  0.84483100  0.76520300  0.18142300  1.0
  O  O37  1  0.84328200  0.72781500  0.82067800  1.0
  O  O38  1  0.82458100  0.48174300  0.22671800  1.0
  O  O39  1  0.82271900  0.01113500  0.77252000  1.0
  O  O40  1  0.67764000  0.98819900  0.27409900  1.0
  O  O41  1  0.68848200  0.50992300  0.72568200  1.0
  O  O42  1  0.67508100  0.22752000  0.67648900  1.0
  O  O43  1  0.65653400  0.27107800  0.32280800  1.0
  O  O44  1  0.65658300  0.43962600  0.52836100  1.0
  O  O45  1  0.65305100  0.06176700  0.47235100  1.0
  O  O46  1  0.64155100  0.16950100  0.08042500  1.0
  O  O47  1  0.64030000  0.33934600  0.91465300  1.0
  O  O48  1  0.57592400  0.90463200  0.65653100  1.0
  O  O49  1  0.57818700  0.60385300  0.33763300  1.0
  O  O50  1  0.55773400  0.85796800  0.07430600  1.0
  O  O51  1  0.55910000  0.64290500  0.92278300  1.0
  O  O52  1  0.44006800  0.36179200  0.07549100  1.0
  O  O53  1  0.44047600  0.14211400  0.92514000  1.0
  O  O54  1  0.43413400  0.38765300  0.65904000  1.0
  O  O55  1  0.42344400  0.10458100  0.34373200  1.0
  O  O56  1  0.35275300  0.66196700  0.07826000  1.0
  O  O57  1  0.35417200  0.83936900  0.91737200  1.0
  O  O58  1  0.34426000  0.94466600  0.52929800  1.0
  O  O59  1  0.34441400  0.55824100  0.46646900  1.0
  O  O60  1  0.34623900  0.77283300  0.32038800  1.0
  O  O61  1  0.34587900  0.73950400  0.68183700  1.0
  O  O62  1  0.32447600  0.48973000  0.26860000  1.0
  O  O63  1  0.32296000  0.02642500  0.72649400  1.0
  O  O64  1  0.17877000  0.98587500  0.22621100  1.0
  O  O65  1  0.17597500  0.50887500  0.78399900  1.0
  O  O66  1  0.16189600  0.26997200  0.18122600  1.0
  O  O67  1  0.15394500  0.22635400  0.82556700  1.0
  O  O68  1  0.14730100  0.42386200  0.98266500  1.0
  O  O69  1  0.15718300  0.06028400  0.02867800  1.0
  O  O70  1  0.13850900  0.33423000  0.57993800  1.0
  O  O71  1  0.14212100  0.15927200  0.41616200  1.0
  O  O72  1  0.07742000  0.89558800  0.84160800  1.0
  O  O73  1  0.07654500  0.60276400  0.15797100  1.0
  O  O74  1  0.05306900  0.85960900  0.42194100  1.0
  O  O75  1  0.05489900  0.64626300  0.57402600  1.0

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