CaYbDyZn11

High-Entropy Materials HEA

MP-ID: mp-3295720 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaYbDyZn11

MP-ID

mp-3295720

Elements

Sites

Density

7.3979

g/cm³

Volume

245.81

Å³

Cell a

4.2881

Cell b

8.1192

Cell c

8.1192

α Angle

66.41

β Angle

74.69

γ Angle

74.69

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.09	7.3201	20.2	(0,0,1)
12.09	7.3201	20.2	(0,1,0)
13.74	6.4465	28.7	(0,1,1)
21.84	4.0689	1.9	(1,1,1)
21.84	4.0689	1.9	(1,0,0)
22.98	3.8694	1.5	(0,2,1)
23.03	3.8624	6.5	(1,1,0)
24.32	3.6601	19.0	(0,2,0)
26.91	3.3133	8.4	(1,2,1)
26.91	3.3132	8.4	(1,0,-1)
29.42	3.0355	23.9	(1,2,2)
34.36	2.6096	16.5	(0,1,3)
34.36	2.6096	16.5	(0,3,1)
35.82	2.5070	100.0	(1,3,1)
35.82	2.5070	33.3	(1,-2,0)
36.27	2.4766	7.2	(0,2,3)
36.27	2.4766	7.2	(0,3,2)
36.30	2.4747	7.3	(1,2,3)
36.30	2.4747	14.6	(1,3,2)
36.30	2.4747	7.3	(1,-2,-1)
36.84	2.4400	35.9	(0,3,0)
36.86	2.4383	60.1	(1,2,-1)
39.51	2.2806	22.1	(1,0,3)
39.51	2.2806	66.2	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.34485

eV/atom

Energy/atom

-12.74243

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7424

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

1.8935

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.786

Element Family

3d-TM

Solute Fraction

0.214

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7550

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2770

J/mol·K

Ω Parameter

0.9442

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2268

smaller = more stable mixing

VEC

11.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.466

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5446

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295720

Reference Citation

The crystal structure and related material properties of CaYbDyZn11 were obtained from the Materials Project database (MP-ID: mp-3295720, 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_CaYbDyZn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28806515
_cell_length_b   8.11924154
_cell_length_c   8.11924268
_cell_angle_alpha   66.40650061
_cell_angle_beta   74.68840208
_cell_angle_gamma   74.68840431
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYbDyZn11
_chemical_formula_sum   'Ca1 Yb1 Dy1 Zn11'
_cell_volume   245.80974495
_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  0.00009437  0.99990563  0.99990563  1.0
  Yb  Yb1  1  0.29840998  0.70159002  0.70159002  1.0
  Dy  Dy2  1  0.70211116  0.29788884  0.29788884  1.0
  Zn  Zn3  1  0.00076701  0.49923299  0.49923299  1.0
  Zn  Zn4  1  0.49937673  0.69014820  0.31109834  1.0
  Zn  Zn5  1  0.49937673  0.31109834  0.69014820  1.0
  Zn  Zn6  1  0.66568441  0.69217777  0.97645441  1.0
  Zn  Zn7  1  0.33367316  0.31080729  0.02184740  1.0
  Zn  Zn8  1  0.66568441  0.97645441  0.69217777  1.0
  Zn  Zn9  1  0.33367316  0.02184740  0.31080729  1.0
  Zn  Zn10  1  0.86708076  0.41943667  0.84640181  1.0
  Zn  Zn11  1  0.13349567  0.57969286  0.15331680  1.0
  Zn  Zn12  1  0.86708076  0.84640181  0.41943667  1.0
  Zn  Zn13  1  0.13349567  0.15331680  0.57969286  1.0

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