Ca3AsP

弹性数据 ELA

MP-ID: mp-1013642 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3AsP

MP-ID

mp-1013642

Elements

Sites

Density

2.4744

g/cm³

Volume

151.75

Å³

Cell a

5.3339

Cell b

5.3339

Cell c

5.3339

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
23.59	3.7716	36.8	(1,1,0)
28.99	3.0795	100.0	(1,1,1)
33.60	2.6670	92.0	(2,0,0)
41.47	2.1776	16.0	(2,1,1)
48.26	1.8858	61.9	(2,2,0)
54.39	1.6867	7.3	(3,1,0)
57.29	1.6082	39.4	(3,1,1)
60.09	1.5398	20.5	(2,2,2)
65.47	1.4255	8.5	(3,2,1)
70.64	1.3335	9.2	(4,0,0)
75.64	1.2572	4.4	(4,1,1)
78.10	1.2237	14.8	(3,3,1)
80.54	1.1927	25.4	(4,2,0)
85.36	1.1372	2.2	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.12698

eV/atom

Energy/atom

-10.09188

eV/atom

Energy above Hull

0.1712

eV/atom

Uncorrected Energy

-4.0739

eV/atom

Volume/atom

30.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.193

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

38.905

GPa

G_VRH

26.786

GPa

Young's Modulus E

65.358

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.452

Vickers Hardness Est.

5.845

GPa

Ductility

Ductile

Anisotropy

1.544

Lame λ

21.048

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

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5440

Homogeneous Poisson ν

0.2200

Debye Temperature

397.2

Sound Velocity

3,640.2

m/s

Homogeneity

0.2200

Related Tasks

Related computation task IDs (5)

aaadazhz aaadoqrf aaadwbfp aaaeoxlk aaafbjic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013642

Reference Citation

The crystal structure and related material properties of Ca3AsP were obtained from the Materials Project database (MP-ID: mp-1013642, 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_Ca3AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33389900
_cell_length_b   5.33389900
_cell_length_c   5.33389900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3AsP
_chemical_formula_sum   'Ca3 As1 P1'
_cell_volume   151.75197905
_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
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link