Li2Fe12P7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760680 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Li2Fe12P7

MP-ID

mp-760680

Elements

Sites

Density

6.0159

g/cm³

Volume

248.66

Å³

Cell a

9.1399

Cell b

9.1399

Cell c

3.4370

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.18	7.9155	37.6	(0,1,-1,0)
11.18	7.9154	37.6	(1,0,-1,0)
11.18	7.9154	37.6	(1,-1,0,0)
19.42	4.5700	42.3	(1,1,-2,0)
19.42	4.5700	42.2	(1,-2,1,0)
19.42	4.5699	42.3	(2,-1,-1,0)
22.46	3.9577	8.4	(0,2,-2,0)
22.46	3.9577	8.4	(2,0,-2,0)
22.47	3.9577	8.4	(2,-2,0,0)
28.31	3.1526	7.6	(0,1,-1,1)
28.31	3.1526	7.6	(1,0,-1,1)
28.31	3.1526	7.6	(1,-1,0,1)
29.87	2.9918	1.7	(1,2,-3,0)
29.87	2.9917	1.7	(3,-1,-2,0)
29.87	2.9917	1.7	(2,-3,1,0)
32.60	2.7469	4.6	(1,1,-2,1)
32.60	2.7469	4.6	(1,-2,1,1)
32.60	2.7469	4.6	(2,-1,-1,1)
34.56	2.5951	5.3	(0,2,-2,1)
34.56	2.5950	5.3	(2,0,-2,1)
34.56	2.5950	5.3	(2,-2,0,1)
39.44	2.2850	2.5	(2,2,-4,0)
39.44	2.2850	2.5	(2,-4,2,0)
39.44	2.2850	2.5	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.51621

eV/atom

Energy/atom

-7.34319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8239

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

0.3761

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.1495

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

0.2202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3324

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.742

Family

Fe-rich Alloy

Matrix Element

Fe · 0.571

Related Tasks

Related computation task IDs (2)

aaabyyzv aaagakke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760680

Reference Citation

The crystal structure and related material properties of Li2Fe12P7 were obtained from the Materials Project database (MP-ID: mp-760680, 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_Li2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13988839
_cell_length_b   9.13991734
_cell_length_c   3.43701935
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99938511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe12P7
_chemical_formula_sum   'Li2 Fe12 P7'
_cell_volume   248.65572348
_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  0.66666013  0.33333470  0.00000000  1.0
  Li  Li1  1  0.00005002  0.00006091  0.50000000  1.0
  Fe  Fe2  1  0.44300845  0.50349938  -0.00000000  1.0
  Fe  Fe3  1  0.37539242  0.26530025  0.50000000  1.0
  Fe  Fe4  1  0.49650595  0.93948831  -0.00000000  1.0
  Fe  Fe5  1  0.88989966  0.62459331  0.50000000  1.0
  Fe  Fe6  1  0.73474377  0.11010099  0.50000000  1.0
  Fe  Fe7  1  0.55287780  0.75826544  0.50000000  1.0
  Fe  Fe8  1  0.06043653  0.55697085  0.00000000  1.0
  Fe  Fe9  1  0.95720509  0.24256587  0.00000000  1.0
  Fe  Fe10  1  0.75741602  0.71461780  -0.00000000  1.0
  Fe  Fe11  1  0.20536260  0.44707034  0.50000000  1.0
  Fe  Fe12  1  0.28537053  0.04281771  -0.00000000  1.0
  Fe  Fe13  1  0.24170526  0.79461385  0.50000000  1.0
  P  P14  1  0.60619609  0.52282758  0.50000000  1.0
  P  P15  1  0.47718915  0.08338681  0.50000000  1.0
  P  P16  1  0.33332503  0.66665398  -0.00000000  1.0
  P  P17  1  0.91660892  0.39379816  0.50000000  1.0
  P  P18  1  0.75071023  0.95780046  0.00000000  1.0
  P  P19  1  0.20713652  0.24932335  0.00000000  1.0
  P  P20  1  0.04220183  0.79291094  0.00000000  1.0

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