InP

Elasticity Data ELA

MP-ID: mp-966800 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

InP

MP-ID

mp-966800

Elements

Sites

Density

4.7049

g/cm³

Volume

102.91

Å³

Cell a

4.1681

Cell b

4.1681

Cell c

6.8400

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
24.66	3.6097	53.8	(1,0,-1,0)
24.66	3.6097	26.9	(1,-1,0,0)
26.05	3.4200	61.8	(0,0,0,2)
27.95	3.1924	100.0	(1,0,-1,1)
27.95	3.1924	50.0	(1,-1,0,1)
36.18	2.4827	25.8	(1,0,-1,2)
36.18	2.4827	12.9	(1,-1,0,2)
43.42	2.0841	22.7	(1,1,-2,0)
43.42	2.0841	45.3	(2,-1,-1,0)
47.15	1.9277	48.1	(1,0,-1,3)
47.15	1.9277	24.0	(1,-1,0,3)
50.57	1.8049	7.1	(2,0,-2,0)
50.57	1.8048	3.6	(2,-2,0,0)
51.34	1.7797	18.4	(1,1,-2,2)
51.34	1.7797	36.8	(2,-1,-1,2)
52.43	1.7451	17.2	(2,0,-2,1)
52.43	1.7451	8.6	(2,-2,0,1)
53.59	1.7100	4.2	(0,0,0,4)
57.76	1.5962	6.4	(2,0,-2,2)
57.76	1.5962	3.2	(2,-2,0,2)
59.85	1.5454	3.0	(1,0,-1,4)
59.85	1.5454	1.5	(1,-1,0,4)
66.02	1.4151	17.0	(2,0,-2,3)
66.02	1.4151	8.5	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.35434

eV/atom

Energy/atom

-16.14467

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-16.1447

eV/atom

Volume/atom

25.73

Å³

c/a Ratio

1.6410

Electronic Properties

Metallic

Non-metal

Band Gap

0.514

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

59.233

GPa

G_VRH

32.374

GPa

Young's Modulus E

82.155

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.830

Vickers Hardness Est.

4.543

GPa

Ductility

Brittle

Anisotropy

0.194

Lame λ

37.650

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1940

Homogeneous Poisson ν

0.2690

Debye Temperature

294.3

Sound Velocity

2,918.7

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (5)

aaacirat aaaduszl aaaegrie aaaeohts aaafisie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-966800

Reference Citation

The crystal structure and related material properties of InP were obtained from the Materials Project database (MP-ID: mp-966800, 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_InP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16810927
_cell_length_b   4.16810927
_cell_length_c   6.83999007
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99995598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InP
_chemical_formula_sum   'In2 P2'
_cell_volume   102.91163698
_cell_formula_units_Z   2
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
  In  In0  1  0.00000000  0.00000000  0.00019625  1.0
  In  In1  1  0.33333400  0.66666700  0.50019625  1.0
  P  P2  1  0.00000000  0.00000000  0.37480475  1.0
  P  P3  1  0.33333400  0.66666700  0.87480375  1.0

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