Ca8AcDyIr4

High-Entropy Materials HEA

MP-ID: mp-3292049 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca8AcDyIr4

MP-ID

mp-3292049

Elements

Sites

Density

6.1612

g/cm³

Volume

398.61

Å³

Cell a

6.6709

Cell b

7.5330

Cell c

8.6749

α Angle

97.27

β Angle

112.61

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.15	7.9323	100.0	(0,0,1)
14.40	6.1494	92.1	(1,0,0)
18.20	4.8744	9.6	(1,1,-1)
18.20	4.8744	9.6	(1,-1,0)
19.18	4.6264	79.6	(1,1,0)
21.44	4.1441	7.7	(1,0,1)
22.42	3.9662	7.4	(0,0,2)
23.41	3.8003	92.6	(1,1,-2)
24.94	3.5699	5.7	(0,2,-1)
25.69	3.4681	5.8	(1,1,1)
26.73	3.3355	4.6	(2,0,-1)
27.29	3.2677	10.3	(1,2,-1)
27.79	3.2108	18.6	(0,2,1)
28.64	3.1171	17.0	(1,2,0)
29.33	3.0451	9.9	(2,1,-1)
30.56	2.9251	18.0	(0,2,-2)
30.86	2.8976	18.5	(2,1,-2)
30.86	2.8976	18.5	(2,-1,0)
31.22	2.8653	13.9	(1,0,2)
32.04	2.7932	16.7	(1,1,-3)
32.07	2.7910	4.3	(2,1,0)
32.07	2.7910	4.3	(2,-1,-2)
33.90	2.6441	3.9	(0,0,3)
34.02	2.6355	17.2	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.46056

eV/atom

Energy/atom

-26.62935

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6294

eV/atom

Volume/atom

28.47

Å³

c/a Ratio

1.3004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.6720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5309

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292049

Reference Citation

The crystal structure and related material properties of Ca8AcDyIr4 were obtained from the Materials Project database (MP-ID: mp-3292049, 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_Ca8AcDyIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67089421
_cell_length_b   7.53297572
_cell_length_c   8.67484539
_cell_angle_alpha   97.27294657
_cell_angle_beta   112.61247993
_cell_angle_gamma   89.99999153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8AcDyIr4
_chemical_formula_sum   'Ca8 Ac1 Dy1 Ir4'
_cell_volume   398.61240020
_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  0.80622223  0.07905334  0.82445560  1.0
  Ca  Ca1  1  0.98176763  0.42094666  0.17554440  1.0
  Ca  Ca2  1  0.19038134  0.91023788  0.17682867  1.0
  Ca  Ca3  1  0.01355167  0.58976212  0.82317133  1.0
  Ca  Ca4  1  0.20025067  0.17664598  0.55695100  1.0
  Ca  Ca5  1  0.64329766  0.32335402  0.44304900  1.0
  Ca  Ca6  1  0.79735781  0.82121947  0.43315657  1.0
  Ca  Ca7  1  0.36420225  0.67878053  0.56684343  1.0
  Ac  Ac8  1  0.42825408  0.25000000  0.00000000  1.0
  Dy  Dy9  1  0.55989488  0.75000000  0.00000000  1.0
  Ir  Ir10  1  0.60523814  0.42826856  0.78992931  1.0
  Ir  Ir11  1  0.81530783  0.07173144  0.21007069  1.0
  Ir  Ir12  1  0.40538048  0.58389695  0.21648814  1.0
  Ir  Ir13  1  0.18889334  0.91610305  0.78351186  1.0

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