CuSi2P3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674984 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CuSi2P3

MP-ID

mp-674984

Elements

Sites

Density

2.6674

g/cm³

Volume

264.75

Å³

Cell a

11.4761

Cell b

11.4761

Cell c

6.4417

α Angle

85.57

β Angle

85.57

γ Angle

18.24

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
7.83	11.2963	100.0	(1,1,0)
13.79	6.4219	1.3	(0,0,1)
15.33	5.7805	3.1	(1,1,1)
15.69	5.6481	17.9	(2,2,0)
20.11	4.4159	2.0	(2,2,1)
21.75	4.0857	1.7	(2,2,-1)
23.63	3.7654	4.6	(3,3,0)
24.79	3.5921	3.0	(1,0,0)
28.29	3.1542	1.4	(1,1,2)
28.32	3.1517	1.9	(1,0,1)
28.40	3.1428	2.6	(3,3,-1)
28.62	3.1185	1.8	(1,0,-1)
29.51	3.0270	13.7	(1,1,-2)
30.20	2.9593	27.7	(2,1,1)
31.07	2.8789	1.5	(2,1,-1)
31.68	2.8241	9.1	(4,4,0)
33.15	2.7021	3.4	(2,2,-2)
33.94	2.6409	6.0	(3,2,1)
35.24	2.5469	1.4	(3,2,-1)
35.72	2.5137	2.4	(4,4,-1)
37.24	2.4144	1.2	(4,3,0)
39.08	2.3048	2.8	(4,3,1)
39.90	2.2593	1.5	(5,5,0)
40.68	2.2177	4.3	(4,3,-1)

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Energy Properties

Formation Energy/atom

-0.06941

eV/atom

Energy/atom

-9.30284

eV/atom

Energy above Hull

0.0938

eV/atom

Uncorrected Energy

-5.2312

eV/atom

Volume/atom

22.06

Å³

c/a Ratio

0.5613

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.833

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.4437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1450

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (3)

aaacbxxm aaadefua aaaduvin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674984

Reference Citation

The crystal structure and related material properties of CuSi2P3 were obtained from the Materials Project database (MP-ID: mp-674984, 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_CuSi2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.47608426
_cell_length_b   11.47608426
_cell_length_c   6.44167169
_cell_angle_alpha   85.57100726
_cell_angle_beta   85.57100726
_cell_angle_gamma   18.24181343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2P3
_chemical_formula_sum   'Cu2 Si4 P6'
_cell_volume   264.75060940
_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
  Cu  Cu0  1  0.26838400  0.26838400  0.25492000  1.0
  Cu  Cu1  1  0.36047900  0.36047900  0.88171900  1.0
  Si  Si2  1  0.84329500  0.84329500  0.36941100  1.0
  Si  Si3  1  0.62643100  0.62643100  0.12327000  1.0
  Si  Si4  1  0.75159000  0.75159000  0.76725600  1.0
  Si  Si5  1  0.12200000  0.12200000  0.62581300  1.0
  P  P6  1  0.37984400  0.37984400  0.20459700  1.0
  P  P7  1  0.72560600  0.72560600  0.10577000  1.0
  P  P8  1  0.84917100  0.84917100  0.70706100  1.0
  P  P9  1  0.08233300  0.08233300  0.97092800  1.0
  P  P10  1  0.22146800  0.22146800  0.58693900  1.0
  P  P11  1  0.58190100  0.58190100  0.46481700  1.0

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