Li5Mn3Bi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775601 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn3Bi2(PO4)6

MP-ID

mp-775601

Elements

Sites

Density

3.8504

g/cm³

Volume

512.04

Å³

Cell a

8.8654

Cell b

8.9391

Cell c

8.9749

α Angle

119.35

β Angle

119.44

γ Angle

89.98

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
11.98	7.3898	4.5	(0,1,0)
12.09	7.3226	3.7	(1,0,0)
12.10	7.3134	4.4	(0,1,-1)
12.13	7.2983	5.9	(1,0,-1)
13.71	6.4612	72.0	(0,0,1)
14.07	6.2957	94.2	(1,1,-1)
14.07	6.2933	94.3	(1,-1,0)
19.59	4.5326	29.2	(1,1,0)
19.64	4.5202	93.2	(1,-1,-1)
19.74	4.4964	28.2	(1,-1,1)
19.79	4.4859	94.4	(1,1,-2)
19.87	4.4693	100.0	(0,2,-1)
20.03	4.4327	22.0	(2,0,-1)
22.82	3.8974	13.6	(0,1,1)
23.02	3.8637	30.4	(0,1,-2)
23.25	3.8261	31.2	(1,2,-1)
23.28	3.8216	4.3	(1,-2,0)
23.39	3.8037	13.0	(1,-2,1)
23.40	3.8013	2.1	(1,2,-2)
23.43	3.7973	32.0	(2,-1,-1)
23.49	3.7879	14.1	(2,1,-2)
24.09	3.6949	43.1	(0,2,0)
24.31	3.6613	17.4	(2,0,0)
24.34	3.6567	46.0	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.47630

eV/atom

Energy/atom

-7.37766

eV/atom

Energy above Hull

0.0869

eV/atom

Uncorrected Energy

-6.8404

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

1.0124

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1951

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9356

J/mol·K

Ω Parameter

0.2262

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9266

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujzp aaaefoja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775601

Reference Citation

The crystal structure and related material properties of Li5Mn3Bi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775601, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li5Mn3Bi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86543300
_cell_length_b   8.93910476
_cell_length_c   8.97490318
_cell_angle_alpha   119.35432566
_cell_angle_beta   119.44173503
_cell_angle_gamma   89.97634229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn3Bi2(PO4)6
_chemical_formula_sum   'Li5 Mn3 Bi2 P6 O24'
_cell_volume   512.04445107
_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  0.51213900  0.17659600  0.34929100  1.0
  Li  Li1  1  0.74549100  0.64750500  0.50500800  1.0
  Li  Li2  1  0.30576700  0.32464300  0.47338200  1.0
  Li  Li3  1  0.31981400  0.14933100  0.99223700  1.0
  Li  Li4  1  0.31072400  0.84050400  0.16072700  1.0
  Mn  Mn5  1  0.96015400  0.65326400  0.31000200  1.0
  Mn  Mn6  1  0.53343100  0.84367800  0.68391800  1.0
  Mn  Mn7  1  0.03673500  0.34114800  0.68601500  1.0
  Bi  Bi8  1  0.98451200  0.00975800  0.00127200  1.0
  Bi  Bi9  1  0.51126200  0.50405000  0.99508200  1.0
  P  P10  1  0.74115800  0.54831000  0.79466900  1.0
  P  P11  1  0.74550100  0.24904300  0.19563600  1.0
  P  P12  1  0.73713100  0.94651200  0.48981000  1.0
  P  P13  1  0.24143300  0.04345700  0.49711700  1.0
  P  P14  1  0.22405900  0.74644500  0.78416200  1.0
  P  P15  1  0.26496100  0.45747100  0.20633600  1.0
  O  O16  1  0.92151300  0.29376400  0.39157600  1.0
  O  O17  1  0.90807200  0.09657000  0.60351000  1.0
  O  O18  1  0.90777800  0.50423400  0.79824500  1.0
  O  O19  1  0.74674300  0.72907300  0.80063800  1.0
  O  O20  1  0.75246300  0.59398100  0.99340900  1.0
  O  O21  1  0.55947700  0.40005800  0.60653600  1.0
  O  O22  1  0.74226400  0.09107600  0.00641700  1.0
  O  O23  1  0.74555100  0.41901000  0.17819500  1.0
  O  O24  1  0.73120800  0.75037700  0.33291600  1.0
  O  O25  1  0.41696300  0.01626200  0.62188200  1.0
  O  O26  1  0.22784300  0.03791100  0.31184600  1.0
  O  O27  1  0.37789800  0.77645000  0.76090400  1.0
  O  O28  1  0.57034900  0.20296800  0.17940500  1.0
  O  O29  1  0.75018600  0.92046100  0.65812900  1.0
  O  O30  1  0.55875200  0.97205300  0.36714000  1.0
  O  O31  1  0.25294100  0.24442800  0.64152100  1.0
  O  O32  1  0.25237400  0.61315700  0.85659400  1.0
  O  O33  1  0.23604800  0.92510900  0.96555100  1.0
  O  O34  1  0.45202200  0.60173700  0.39323900  1.0
  O  O35  1  0.26285200  0.39026000  0.00620500  1.0
  O  O36  1  0.24372000  0.27999100  0.20441000  1.0
  O  O37  1  0.10547600  0.52425800  0.20017600  1.0
  O  O38  1  0.07023500  0.90323300  0.40785900  1.0
  O  O39  1  0.03299600  0.68087100  0.58903600  1.0

Get direct link