CdSiP2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008472 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CdSiP2

MP-ID

mp-1008472

Elements

Sites

Density

4.8419

g/cm³

Volume

69.43

Å³

Cell a

4.6134

Cell b

4.6134

Cell c

4.6134

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
23.62	3.7668	43.7	(1,1,1)
27.34	3.2621	20.6	(1,1,0)
39.05	2.3067	100.0	(2,1,1)
46.15	1.9672	22.1	(2,2,1)
48.32	1.8834	6.0	(2,2,2)
56.41	1.6311	16.2	(2,2,0)
62.00	1.4968	8.7	(3,2,2)
63.80	1.4589	7.5	(3,2,1)
70.74	1.3318	32.5	(3,3,2)
75.76	1.2556	6.3	(3,3,3)
83.89	1.1533	10.5	(4,2,2)
88.70	1.1028	6.5	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.52450

eV/atom

Energy/atom

-11.19622

eV/atom

Energy above Hull

0.7971

eV/atom

Uncorrected Energy

-3.6935

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

72.574

GPa

G_VRH

-8.822

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-8.226

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

11.132

Lame λ

78.455

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2411

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.922%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2110

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.131

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqmy aaadwjoe aaadyluc aaaeojkx aaafiuaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008472

Reference Citation

The crystal structure and related material properties of CdSiP2 were obtained from the Materials Project database (MP-ID: mp-1008472, 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_CdSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61336829
_cell_length_b   4.61336829
_cell_length_c   4.61336829
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSiP2
_chemical_formula_sum   'Cd1 Si1 P2'
_cell_volume   69.42875538
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.75000000  0.75000000  0.75000000  1.0
  P  P3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link