Ca3PN

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1013540 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3PN

MP-ID

mp-1013540

Elements

Sites

Density

1.8532

g/cm³

Volume

148.04

Å³

Cell a

5.2900

Cell b

5.2900

Cell c

5.2900

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 14)

2θ	d (Å)	I	hkl
16.76	5.2900	75.8	(1,0,0)
29.24	3.0542	83.5	(1,1,1)
33.89	2.6450	100.0	(2,0,0)
38.04	2.3658	34.3	(2,1,0)
48.69	1.8703	64.1	(2,2,0)
51.85	1.7633	16.9	(3,0,0)
57.81	1.5950	29.0	(3,1,1)
60.64	1.5271	20.6	(2,2,2)
63.40	1.4672	7.3	(3,2,0)
71.31	1.3225	9.1	(4,0,0)
73.86	1.2830	9.4	(3,2,2)
78.87	1.2136	10.0	(3,3,1)
81.34	1.1829	24.7	(4,2,0)
83.80	1.1544	6.8	(4,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.04529

eV/atom

Energy/atom

-7.89444

eV/atom

Energy above Hull

1.1601

eV/atom

Uncorrected Energy

-3.8113

eV/atom

Volume/atom

29.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

36.021

GPa

G_VRH

21.220

GPa

Young's Modulus E

53.211

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.698

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

3.575

Lame λ

21.874

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.748%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8356

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.273

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadazth aaadoodi aaadwepd aaaepamw aaafbnyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013540

Reference Citation

The crystal structure and related material properties of Ca3PN were obtained from the Materials Project database (MP-ID: mp-1013540, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca3PN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29000000
_cell_length_b   5.29000000
_cell_length_c   5.29000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3PN
_chemical_formula_sum   'Ca3 P1 N1'
_cell_volume   148.03588900
_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  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link