Ca3P2

Elasticity Data ELA

MP-ID: mp-1013547 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3P2

MP-ID

mp-1013547

Elements

Sites

Density

2.0206

g/cm³

Volume

149.72

Å³

Cell a

5.3100

Cell b

5.3100

Cell c

5.3100

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
16.70	5.3100	31.8	(1,0,0)
23.70	3.7547	6.4	(1,1,0)
29.13	3.0657	91.8	(1,1,1)
33.76	2.6550	100.0	(2,0,0)
37.89	2.3747	14.3	(2,1,0)
41.66	2.1678	2.1	(2,1,1)
48.49	1.8774	65.3	(2,2,0)
51.64	1.7700	6.7	(2,2,1)
57.57	1.6010	33.7	(3,1,1)
60.39	1.5329	21.4	(2,2,2)
63.13	1.4727	2.8	(3,2,0)
65.81	1.4192	1.2	(3,2,1)
71.00	1.3275	9.6	(4,0,0)
73.54	1.2879	3.4	(3,2,2)
78.52	1.2182	12.4	(3,3,1)
80.97	1.1874	26.4	(4,2,0)
83.41	1.1587	2.3	(4,2,1)

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Energy Properties

Formation Energy/atom

-1.11738

eV/atom

Energy/atom

-8.94119

eV/atom

Energy above Hull

0.1460

eV/atom

Uncorrected Energy

-4.0950

eV/atom

Volume/atom

29.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.355

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

39.504

GPa

G_VRH

26.663

GPa

Young's Modulus E

65.298

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.482

Vickers Hardness Est.

5.618

GPa

Ductility

Ductile

Anisotropy

1.850

Lame λ

21.729

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8500

Homogeneous Poisson ν

0.2250

Debye Temperature

385.4

Sound Velocity

4,021.1

m/s

Homogeneity

0.2250

Related Tasks

Related computation task IDs (5)

aaadbpun aaadoqia aaadwade aaaepbek aaafbnml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013547

Reference Citation

The crystal structure and related material properties of Ca3P2 were obtained from the Materials Project database (MP-ID: mp-1013547, 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_Ca3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31000000
_cell_length_b   5.31000000
_cell_length_c   5.31000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3P2
_chemical_formula_sum   'Ca3 P2'
_cell_volume   149.72129100
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

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