Sr2CuCO5

High-Entropy Materials HEA

MP-ID: mp-6312 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Sr2CuCO5

MP-ID

mp-6312

Elements

Sites

Density

4.6394

g/cm³

Volume

473.59

Å³

Cell a

9.4583

Cell b

9.4583

Cell c

9.4583

α Angle

130.84

β Angle

130.84

γ Angle

72.07

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
11.57	7.6485	27.9	(1,1,-1)
22.60	3.9344	8.5	(1,-1,1)
23.26	3.8243	1.5	(2,2,-2)
32.17	2.7821	46.6	(2,-2,0)
32.65	2.7423	100.0	(3,1,-3)
34.30	2.6145	3.5	(3,-1,-1)
34.70	2.5852	1.2	(2,-1,-2)
39.01	2.3089	5.0	(4,1,-3)
40.08	2.2497	15.6	(4,0,-2)
42.24	2.1396	17.5	(4,2,-4)
46.14	1.9672	27.2	(2,-2,2)
47.55	1.9121	7.3	(4,4,-4)
47.74	1.9052	6.5	(3,-1,-3)
51.97	1.7595	5.0	(3,-3,1)
52.30	1.7493	1.6	(4,0,-4)
53.26	1.7198	2.4	(5,3,-5)
53.43	1.7147	1.4	(4,-2,-2)
55.29	1.6614	1.8	(5,4,-5)
57.67	1.5985	35.3	(5,-1,-3)
58.58	1.5758	9.0	(4,4,-6)
60.53	1.5297	2.0	(5,5,-5)
64.33	1.4481	8.3	(6,0,-4)
67.31	1.3910	6.7	(4,-4,0)
68.42	1.3711	9.9	(6,2,-6)

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Energy Properties

Formation Energy/atom

-2.37952

eV/atom

Energy/atom

-6.98562

eV/atom

Energy above Hull

0.0433

eV/atom

Uncorrected Energy

-6.6040

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0254

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacbils aaadazwe aaadvbyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6312

Reference Citation

The crystal structure and related material properties of Sr2CuCO5 were obtained from the Materials Project database (MP-ID: mp-6312, 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_Sr2CuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45830827
_cell_length_b   9.45830827
_cell_length_c   9.45830827
_cell_angle_alpha   130.83845338
_cell_angle_beta   130.83845338
_cell_angle_gamma   72.06986868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuCO5
_chemical_formula_sum   'Sr8 Cu4 C4 O20'
_cell_volume   473.58872368
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.12750500  0.12750500  0.00000000  1.0
  Sr  Sr1  1  0.87249500  0.87249500  0.00000000  1.0
  Sr  Sr2  1  0.35018600  0.35018600  0.00000000  1.0
  Sr  Sr3  1  0.64981400  0.64981400  0.00000000  1.0
  Sr  Sr4  1  0.13423300  0.63423300  0.50000000  1.0
  Sr  Sr5  1  0.36576700  0.86576700  0.50000000  1.0
  Sr  Sr6  1  0.86576700  0.36576700  0.50000000  1.0
  Sr  Sr7  1  0.63423300  0.13423300  0.50000000  1.0
  Cu  Cu8  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.00000000  0.50000000  0.00000000  1.0
  C  C12  1  0.73670100  0.25034000  0.98704100  1.0
  C  C13  1  0.26329900  0.74966000  0.01295900  1.0
  C  C14  1  0.74966000  0.73670100  0.48636100  1.0
  C  C15  1  0.25034000  0.26329900  0.51363900  1.0
  O  O16  1  0.08361000  0.26723000  0.35084000  1.0
  O  O17  1  0.26723000  0.91639000  0.18362000  1.0
  O  O18  1  0.73277000  0.08361000  0.81638000  1.0
  O  O19  1  0.91639000  0.73277000  0.64916000  1.0
  O  O20  1  0.40415900  0.33387800  0.59516800  1.0
  O  O21  1  0.19100800  0.59584100  0.92971800  1.0
  O  O22  1  0.66612200  0.26129000  0.07028200  1.0
  O  O23  1  0.73871000  0.80899200  0.40483200  1.0
  O  O24  1  0.33387800  0.73871000  0.92971800  1.0
  O  O25  1  0.80899200  0.40415900  0.07028200  1.0
  O  O26  1  0.26129000  0.19100800  0.59516800  1.0
  O  O27  1  0.59584100  0.66612200  0.40483200  1.0
  O  O28  1  0.98825600  0.23784900  0.75170900  1.0
  O  O29  1  0.76345200  0.01174400  0.24959300  1.0
  O  O30  1  0.76215100  0.51386000  0.75040700  1.0
  O  O31  1  0.48614000  0.23654800  0.24829100  1.0
  O  O32  1  0.51386000  0.76345200  0.75170900  1.0
  O  O33  1  0.23784900  0.48614000  0.24959300  1.0
  O  O34  1  0.23654800  0.98825600  0.75040700  1.0
  O  O35  1  0.01174400  0.76215100  0.24829100  1.0

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