LiFeP

弹性数据 ELA

MP-ID: mp-1008925 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

LiFeP

MP-ID

mp-1008925

Elements

Sites

Density

4.6269

g/cm³

Volume

33.65

Å³

Cell a

4.6120

Cell b

4.6120

Cell c

4.6120

α Angle

144.03

β Angle

144.03

γ Angle

51.78

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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 16)

2θ	d (Å)	I	hkl
21.42	4.1492	100.0	(1,1,-1)
33.26	2.6936	48.3	(1,0,0)
43.63	2.0746	3.4	(2,2,-2)
45.02	2.0137	58.0	(0,0,1)
45.73	1.9842	94.6	(2,1,-1)
50.37	1.8116	35.1	(1,1,0)
64.49	1.4450	3.7	(2,2,-1)
65.04	1.4339	24.9	(3,2,-2)
65.56	1.4239	17.5	(1,-1,1)
67.75	1.3831	4.0	(3,3,-3)
69.84	1.3468	12.2	(2,0,0)
75.53	1.2588	7.1	(1,0,1)
82.09	1.1740	1.6	(3,1,-1)
83.58	1.1568	29.5	(2,1,0)
85.10	1.1401	8.3	(3,3,-2)
89.56	1.0945	4.1	(4,3,-3)

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Energy Properties

Formation Energy/atom

-0.33768

eV/atom

Energy/atom

-5.60248

eV/atom

Energy above Hull

0.3143

eV/atom

Uncorrected Energy

-5.6025

eV/atom

Volume/atom

11.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.033

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

63.254

GPa

G_VRH

71.498

GPa

Young's Modulus E

155.794

GPa

Poisson Ratio ν

0.090

Pugh Ratio K/G

0.885

Vickers Hardness Est.

25.057

GPa

Ductility

Ductile

Anisotropy

4.156

Lame λ

15.589

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.1560

Homogeneous Poisson ν

0.0900

Debye Temperature

570.9

Sound Velocity

4,293.3

m/s

Homogeneity

0.0900

Related Tasks

Related computation task IDs (3)

aaacinij aaadcybc aaadrirw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008925

Reference Citation

The crystal structure and related material properties of LiFeP were obtained from the Materials Project database (MP-ID: mp-1008925, 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

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Raw CIF Data

# generated using pymatgen
data_LiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61203519
_cell_length_b   4.61203519
_cell_length_c   4.61203519
_cell_angle_alpha   144.03422848
_cell_angle_beta   144.03422848
_cell_angle_gamma   51.77611192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeP
_chemical_formula_sum   'Li1 Fe1 P1'
_cell_volume   33.64934900
_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  0.53094300  0.53094300  0.00000000  1.0
  Fe  Fe1  1  0.22622600  0.22622600  0.00000000  1.0
  P  P2  1  0.84843100  0.84843100  0.00000000  1.0

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