Fe2P

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-778 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Fe2P

MP-ID

mp-778

Elements

Sites

Density

7.2328

g/cm³

Volume

98.26

Å³

Cell a

5.7815

Cell b

5.7814

Cell c

3.3945

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
17.71	5.0070	1.2	(1,0,-1,0)
17.71	5.0069	1.2	(0,1,-1,0)
17.71	5.0068	1.2	(1,-1,0,0)
26.25	3.3945	2.9	(0,0,0,1)
30.93	2.8908	4.1	(1,1,-2,0)
30.93	2.8908	4.1	(2,-1,-1,0)
30.93	2.8907	4.1	(1,-2,1,0)
31.85	2.8097	3.9	(1,0,-1,1)
31.85	2.8096	3.9	(0,1,-1,1)
31.85	2.8096	3.9	(1,-1,0,1)
35.87	2.5035	3.5	(2,0,-2,0)
35.87	2.5035	3.6	(0,2,-2,0)
35.87	2.5034	3.5	(2,-2,0,0)
41.01	2.2009	100.0	(1,1,-2,1)
41.01	2.2008	100.0	(2,-1,-1,1)
41.01	2.2008	99.9	(1,-2,1,1)
44.99	2.0148	68.0	(2,0,-2,1)
44.99	2.0148	68.0	(0,2,-2,1)
44.99	2.0148	68.0	(2,-2,0,1)
48.08	1.8925	22.0	(2,1,-3,0)
48.08	1.8925	43.9	(3,-1,-2,0)
48.08	1.8924	21.9	(3,-2,-1,0)
48.08	1.8924	21.9	(1,-3,2,0)
48.08	1.8924	22.0	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.45709

eV/atom

Energy/atom

-7.90893

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-12.9082

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

0.5871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.3169

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.094820

μB/Å³

Elastic Properties

K_VRH

219.035

GPa

G_VRH

94.973

GPa

Young's Modulus E

248.939

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.306

Vickers Hardness Est.

7.797

GPa

Ductility

Brittle

Anisotropy

0.129

Lame λ

155.720

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.912

Family

Fe-based Alloy

Matrix Element

Fe · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1290

Homogeneous Poisson ν

0.3110

Debye Temperature

543.8

Sound Velocity

4,053.0

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (5)

aaadmshe aaadrcgz aaaempnv aaaeqstt aaafsalp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778

Reference Citation

The crystal structure and related material properties of Fe2P were obtained from the Materials Project database (MP-ID: mp-778, 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_Fe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78151718
_cell_length_b   5.78138075
_cell_length_c   3.39444800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99829149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2P
_chemical_formula_sum   'Fe6 P3'
_cell_volume   98.26088271
_cell_formula_units_Z   3
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
  Fe  Fe0  1  0.58845627  0.00003081  0.50000000  1.0
  Fe  Fe1  1  0.41158567  0.41163440  0.50000000  1.0
  Fe  Fe2  1  -0.00001785  0.58835481  0.50000000  1.0
  Fe  Fe3  1  -0.00001092  0.25748461  -0.00000000  1.0
  Fe  Fe4  1  0.74252548  0.74252336  -0.00000000  1.0
  Fe  Fe5  1  0.25746390  -0.00001300  -0.00000000  1.0
  P  P6  1  0.66663787  0.33331768  -0.00000000  1.0
  P  P7  1  0.33334959  0.66667810  -0.00000000  1.0
  P  P8  1  0.00000900  0.99999023  0.50000000  1.0

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