Li8Fe7Co(PO4)12

高熵材料 HEA

MP-ID: mp-780785 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Fe7Co(PO4)12

MP-ID

mp-780785

Elements

Sites

Density

2.9335

g/cm³

Volume

931.20

Å³

Cell a

8.6634

Cell b

8.7927

Cell c

12.2246

α Angle

89.97

β Angle

89.99

γ Angle

89.94

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
14.49	6.1123	19.1	(0,0,2)
16.08	5.5123	16.9	(1,1,1)
16.09	5.5102	15.7	(1,1,-1)
16.09	5.5074	17.2	(1,-1,-1)
16.10	5.5061	15.9	(1,-1,1)
20.20	4.3963	68.3	(0,2,0)
20.44	4.3448	83.4	(1,1,2)
20.45	4.3428	82.2	(1,1,-2)
20.45	4.3423	83.4	(1,-1,-2)
20.46	4.3409	82.0	(1,-1,2)
20.50	4.3317	84.3	(2,0,0)
21.48	4.1377	7.2	(0,2,1)
21.48	4.1362	6.6	(0,2,-1)
22.88	3.8873	49.6	(2,1,0)
22.90	3.8842	50.4	(2,-1,0)
23.82	3.7352	25.8	(1,2,1)
23.83	3.7340	25.3	(1,2,-1)
23.84	3.7322	24.7	(1,-2,-1)
23.85	3.7313	25.4	(1,-2,1)
24.02	3.7049	27.9	(2,1,1)
24.02	3.7042	26.8	(2,1,-1)
24.04	3.7020	27.7	(2,-1,-1)
24.04	3.7017	28.1	(2,-1,1)
24.13	3.6875	97.5	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.37939

eV/atom

Energy/atom

-7.43443

eV/atom

Energy above Hull

0.0271

eV/atom

Uncorrected Energy

-6.7712

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.4111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.9967

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.3280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8739

smaller = more stable mixing

VEC

4.276

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebhuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780785

Reference Citation

The crystal structure and related material properties of Li8Fe7Co(PO4)12 were obtained from the Materials Project database (MP-ID: mp-780785, 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_Li8Fe7Co(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66337500
_cell_length_b   8.79268757
_cell_length_c   12.22460197
_cell_angle_alpha   89.96818758
_cell_angle_beta   89.99316646
_cell_angle_gamma   89.94156182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Fe7Co(PO4)12
_chemical_formula_sum   'Li8 Fe7 Co1 P12 O48'
_cell_volume   931.20047107
_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  0.78277000  0.27785500  0.18126600  1.0
  Li  Li1  1  0.78262900  0.22236300  0.81866900  1.0
  Li  Li2  1  0.71778700  0.77784900  0.31907200  1.0
  Li  Li3  1  0.71695500  0.72222500  0.68121300  1.0
  Li  Li4  1  0.28309500  0.27770300  0.31879900  1.0
  Li  Li5  1  0.28271500  0.22283800  0.68131400  1.0
  Li  Li6  1  0.21691800  0.77795700  0.18115200  1.0
  Li  Li7  1  0.21733400  0.72183700  0.81842200  1.0
  Fe  Fe8  1  0.75062800  0.04061800  0.61288900  1.0
  Fe  Fe9  1  0.75131200  0.45853800  0.38724800  1.0
  Fe  Fe10  1  0.74913800  0.95894300  0.11282600  1.0
  Fe  Fe11  1  0.74926500  0.54108100  0.88723300  1.0
  Fe  Fe12  1  0.25054300  0.45915100  0.11233800  1.0
  Fe  Fe13  1  0.25089500  0.04057100  0.88733600  1.0
  Fe  Fe14  1  0.24954800  0.95905400  0.38721900  1.0
  Co  Co15  1  0.24792300  0.54148200  0.61157500  1.0
  P  P16  1  0.96230200  0.74938500  0.49982400  1.0
  P  P17  1  0.53957400  0.24999200  0.99997700  1.0
  P  P18  1  0.46017900  0.75001000  0.00014300  1.0
  P  P19  1  0.03961400  0.25071100  0.49967900  1.0
  P  P20  1  0.89406000  0.60687100  0.14710600  1.0
  P  P21  1  0.89390200  0.89315800  0.85286800  1.0
  P  P22  1  0.60414200  0.39517000  0.64652100  1.0
  P  P23  1  0.60587600  0.10695500  0.35306200  1.0
  P  P24  1  0.39413100  0.89262300  0.64628700  1.0
  P  P25  1  0.39386200  0.60747700  0.35359000  1.0
  P  P26  1  0.10552600  0.39307400  0.85189200  1.0
  P  P27  1  0.10596700  0.10700400  0.14711500  1.0
  O  O28  1  0.94381100  0.35786900  0.42886700  1.0
  O  O29  1  0.94423000  0.14326600  0.57139000  1.0
  O  O30  1  0.92707300  0.10457500  0.15592500  1.0
  O  O31  1  0.92674100  0.39576700  0.84339200  1.0
  O  O32  1  0.85466700  0.83587500  0.58052700  1.0
  O  O33  1  0.85358700  0.66120300  0.42146200  1.0
  O  O34  1  0.84360000  0.56618000  0.03069500  1.0
  O  O35  1  0.84348100  0.93375800  0.96933900  1.0
  O  O36  1  0.83761100  0.76767300  0.18013600  1.0
  O  O37  1  0.83744200  0.73247400  0.81995600  1.0
  O  O38  1  0.82545700  0.48607500  0.22590400  1.0
  O  O39  1  0.82539300  0.01436400  0.77405500  1.0
  O  O40  1  0.67435600  0.98591700  0.27419100  1.0
  O  O41  1  0.67336300  0.51454700  0.72588300  1.0
  O  O42  1  0.65958000  0.23323700  0.68002200  1.0
  O  O43  1  0.66235100  0.26762000  0.32002000  1.0
  O  O44  1  0.65540600  0.43417200  0.53025500  1.0
  O  O45  1  0.65682900  0.06595600  0.46959200  1.0
  O  O46  1  0.64795900  0.16238900  0.07936700  1.0
  O  O47  1  0.64792800  0.33765000  0.92077000  1.0
  O  O48  1  0.57281000  0.89463700  0.65598200  1.0
  O  O49  1  0.57255400  0.60460300  0.34472900  1.0
  O  O50  1  0.55659500  0.85731400  0.07116900  1.0
  O  O51  1  0.55655300  0.64257400  0.92886900  1.0
  O  O52  1  0.44312900  0.35743400  0.07120600  1.0
  O  O53  1  0.44330700  0.14281700  0.92883600  1.0
  O  O54  1  0.42439500  0.39784100  0.65538800  1.0
  O  O55  1  0.42703600  0.10443100  0.34409300  1.0
  O  O56  1  0.35205000  0.66218200  0.07937900  1.0
  O  O57  1  0.35198400  0.83763300  0.92059700  1.0
  O  O58  1  0.34349000  0.93347500  0.53037600  1.0
  O  O59  1  0.34375300  0.56538500  0.47029100  1.0
  O  O60  1  0.33724800  0.76762800  0.31994200  1.0
  O  O61  1  0.33683700  0.73052000  0.67976000  1.0
  O  O62  1  0.32645400  0.48585600  0.27480300  1.0
  O  O63  1  0.32535800  0.01278600  0.72570900  1.0
  O  O64  1  0.17430900  0.98621800  0.22600500  1.0
  O  O65  1  0.17495200  0.51445900  0.77365200  1.0
  O  O66  1  0.16261900  0.26790600  0.17993700  1.0
  O  O67  1  0.16263200  0.23215200  0.81960600  1.0
  O  O68  1  0.15626300  0.43407900  0.96829500  1.0
  O  O69  1  0.15668000  0.06635300  0.03070400  1.0
  O  O70  1  0.14885700  0.33825000  0.58020700  1.0
  O  O71  1  0.14823500  0.16265300  0.42092200  1.0
  O  O72  1  0.07294400  0.89563000  0.84406700  1.0
  O  O73  1  0.07309400  0.60406700  0.15608800  1.0
  O  O74  1  0.05748400  0.85716700  0.42898400  1.0
  O  O75  1  0.05892000  0.64088400  0.57202300  1.0

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