CuGe2P3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673663 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CuGe2P3

MP-ID

mp-673663

Elements

Sites

Density

3.2912

g/cm³

Volume

304.48

Å³

Cell a

12.4266

Cell b

12.4266

Cell c

6.6103

α Angle

85.59

β Angle

85.59

γ Angle

17.41

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
7.22	12.2463	100.0	(1,1,0)
14.47	6.1232	18.4	(2,2,0)
21.77	4.0821	4.3	(3,3,0)
27.06	3.2951	1.8	(0,0,2)
27.40	3.2545	3.6	(1,0,1)
27.48	3.2459	1.3	(1,1,2)
27.69	3.2218	2.5	(1,0,-1)
28.60	3.1217	20.1	(1,1,-2)
29.05	3.0741	40.9	(2,1,1)
29.17	3.0616	19.1	(4,4,0)
31.82	2.8119	2.4	(2,2,-2)
32.35	2.7675	5.1	(3,2,1)
33.56	2.6707	7.8	(3,2,-1)
33.60	2.6674	3.9	(3,3,2)
36.35	2.4718	1.9	(3,3,-2)
36.69	2.4493	2.6	(5,5,0)
36.91	2.4351	3.8	(4,3,1)
38.42	2.3432	2.2	(4,3,-1)
38.55	2.3352	1.1	(4,4,2)
42.40	2.1317	1.8	(5,4,1)
47.85	1.9011	16.4	(1,0,3)
47.97	1.8964	7.4	(5,5,-2)
48.37	1.8816	1.7	(1,0,-3)
48.40	1.8807	8.0	(1,-1,0)

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Energy Properties

Formation Energy/atom

0.05364

eV/atom

Energy/atom

-10.87919

eV/atom

Energy above Hull

0.1494

eV/atom

Uncorrected Energy

-4.8508

eV/atom

Volume/atom

25.37

Å³

c/a Ratio

0.5320

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4746

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001560

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

0.500

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

0.3226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.832%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1144

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.558

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (3)

aaacbxsl aaaduljx aaadzdtw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673663

Reference Citation

The crystal structure and related material properties of CuGe2P3 were obtained from the Materials Project database (MP-ID: mp-673663, 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…

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Raw CIF Data

# generated using pymatgen
data_CuGe2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.42660386
_cell_length_b   12.42660386
_cell_length_c   6.61028002
_cell_angle_alpha   85.59299371
_cell_angle_beta   85.59299371
_cell_angle_gamma   17.40926084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGe2P3
_chemical_formula_sum   'Cu2 Ge4 P6'
_cell_volume   304.48292534
_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  0.63594600  0.63594600  0.12073000  1.0
  Cu  Cu1  1  0.74899400  0.74899400  0.75207800  1.0
  Ge  Ge2  1  0.12495900  0.12495900  0.62597300  1.0
  Ge  Ge3  1  0.37056300  0.37056300  0.87919200  1.0
  Ge  Ge4  1  0.24800600  0.24800600  0.23932000  1.0
  Ge  Ge5  1  0.87296000  0.87296000  0.36986200  1.0
  P  P6  1  0.65545300  0.65545300  0.79032300  1.0
  P  P7  1  0.27544900  0.27544900  0.89598000  1.0
  P  P8  1  0.15146900  0.15146900  0.28034200  1.0
  P  P9  1  0.91481400  0.91481400  0.02768300  1.0
  P  P10  1  0.77705500  0.77705500  0.42242700  1.0
  P  P11  1  0.41183100  0.41183100  0.53358900  1.0

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