Ca10CuIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203089 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca10CuIr3

MP-ID

mp-3203089

Elements

Sites

Density

4.3356

g/cm³

Volume

398.69

Å³

Cell a

8.6193

Cell b

8.6625

Cell c

7.6684

α Angle

83.07

β Angle

82.71

γ Angle

44.64

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
11.17	7.9213	32.1	(1,1,0)
11.65	7.5992	15.0	(0,0,1)
14.57	6.0811	4.4	(0,1,0)
14.65	6.0462	26.4	(1,0,0)
15.04	5.8919	9.4	(1,1,1)
17.22	5.1502	6.4	(1,1,-1)
18.21	4.8728	11.3	(1,0,1)
18.28	4.8526	6.2	(0,1,1)
19.09	4.6499	96.7	(0,1,-1)
19.29	4.6015	100.0	(1,0,-1)
21.51	4.1309	8.2	(1,2,0)
22.45	3.9607	51.9	(2,2,0)
23.41	3.7996	10.2	(0,0,2)
23.47	3.7910	46.2	(1,2,1)
23.51	3.7835	46.5	(2,1,1)
23.91	3.7224	1.9	(2,2,1)
24.59	3.6200	37.0	(1,1,2)
25.55	3.4867	8.1	(1,2,-1)
25.80	3.4532	5.1	(2,1,-1)
26.74	3.3341	1.3	(2,2,-1)
26.97	3.3057	3.1	(1,0,2)
27.12	3.2875	1.7	(0,1,2)
27.17	3.2817	22.0	(1,-1,0)
27.36	3.2599	9.0	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.29123

eV/atom

Energy/atom

-17.31321

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3132

eV/atom

Volume/atom

28.48

Å³

c/a Ratio

0.8897

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.3973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5129

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.714

Related Tasks

Related computation task IDs (1)

aaahaght

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203089

Reference Citation

The crystal structure and related material properties of Ca10CuIr3 were obtained from the Materials Project database (MP-ID: mp-3203089, 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_Ca10CuIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61931858
_cell_length_b   8.66245673
_cell_length_c   7.66841310
_cell_angle_alpha   83.06697258
_cell_angle_beta   82.71292393
_cell_angle_gamma   44.64247490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca10CuIr3
_chemical_formula_sum   'Ca10 Cu1 Ir3'
_cell_volume   398.69464254
_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  0.02157292  0.80877217  0.92543482  1.0
  Ca  Ca1  1  0.20041259  0.98520784  0.58258030  1.0
  Ca  Ca2  1  0.98084806  0.19570443  0.08582814  1.0
  Ca  Ca3  1  0.78884228  0.04022204  0.41415390  1.0
  Ca  Ca4  1  0.37144206  0.18898354  0.83227513  1.0
  Ca  Ca5  1  0.78923675  0.63489976  0.67603169  1.0
  Ca  Ca6  1  0.64013554  0.79335179  0.17601491  1.0
  Ca  Ca7  1  0.20075925  0.35937715  0.31365832  1.0
  Ca  Ca8  1  0.58000315  0.42304184  0.75803808  1.0
  Ca  Ca9  1  0.43329828  0.57342931  0.23779254  1.0
  Cu  Cu10  1  0.17800810  0.60030194  0.58137181  1.0
  Ir  Ir11  1  0.39318139  0.82510088  0.91343009  1.0
  Ir  Ir12  1  0.82313406  0.39459426  0.41777957  1.0
  Ir  Ir13  1  0.59912555  0.17701504  0.08561070  1.0

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