Ca2YNiO5

High-Entropy Materials HEA

MP-ID: mp-1047556 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Ca2YNiO5

MP-ID

mp-1047556

Elements

Sites

Density

4.3125

g/cm³

Volume

237.00

Å³

Cell a

9.1192

Cell b

9.1192

Cell c

9.1192

α Angle

147.32

β Angle

144.46

γ Angle

49.05

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

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
10.66	8.2963	6.2	(1,1,-1)
16.80	5.2778	1.8	(1,0,0)
21.42	4.1482	27.3	(2,2,-2)
22.66	3.9236	7.4	(2,1,-1)
23.58	3.7731	27.6	(0,0,1)
25.94	3.4346	10.1	(1,1,0)
31.38	2.8505	5.1	(3,2,-2)
32.07	2.7912	100.0	(2,2,-1)
32.16	2.7835	44.3	(1,-1,1)
32.37	2.7654	6.3	(3,3,-3)
33.97	2.6389	1.5	(2,0,0)
34.97	2.5658	42.8	(1,-1,-1)
36.66	2.4512	2.8	(0,2,0)
37.14	2.4205	2.0	(1,0,1)
38.97	2.3113	1.9	(3,1,-1)
40.44	2.2305	8.6	(3,3,-2)
41.38	2.1821	2.1	(1,3,-1)
42.08	2.1474	5.2	(1,2,0)
43.64	2.0741	20.2	(4,4,-4)
46.09	1.9693	2.9	(3,2,-1)
46.28	1.9618	8.4	(4,2,-2)
48.24	1.8866	41.3	(0,0,2)
48.39	1.8809	9.4	(2,4,-2)
49.55	1.8396	2.1	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.72993

eV/atom

Energy/atom

-7.28995

eV/atom

Energy above Hull

0.1168

eV/atom

Uncorrected Energy

-6.6260

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008440

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

0.000

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

1.8614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1006

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachprq aaaefksx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047556

Reference Citation

The crystal structure and related material properties of Ca2YNiO5 were obtained from the Materials Project database (MP-ID: mp-1047556, 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_Ca2YNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11921488
_cell_length_b   9.11921488
_cell_length_c   9.11921488
_cell_angle_alpha   147.31710500
_cell_angle_beta   144.45587711
_cell_angle_gamma   49.05455602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YNiO5
_chemical_formula_sum   'Ca4 Y2 Ni2 O10'
_cell_volume   237.00276699
_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
  Ca  Ca0  1  0.37710300  0.91134900  0.48187900  1.0
  Ca  Ca1  1  0.07053000  0.60477600  0.48187900  1.0
  Ca  Ca2  1  0.62289700  0.10477600  0.53424600  1.0
  Ca  Ca3  1  0.92947000  0.41134900  0.53424600  1.0
  Y  Y4  1  0.71227200  0.73208800  0.94436000  1.0
  Y  Y5  1  0.28772800  0.23208800  0.01981700  1.0
  Ni  Ni6  1  0.50000000  0.51555700  0.01555700  1.0
  Ni  Ni7  1  0.00000000  0.01555700  0.01555700  1.0
  O  O8  1  0.68093400  0.28380300  0.46473700  1.0
  O  O9  1  0.31906600  0.78380300  0.60286900  1.0
  O  O10  1  0.31064500  0.39875200  0.96220100  1.0
  O  O11  1  0.68935500  0.65155600  0.08810700  1.0
  O  O12  1  0.93655100  0.89875200  0.08810700  1.0
  O  O13  1  0.06344900  0.15155600  0.96220100  1.0
  O  O14  1  0.26310600  0.77895500  0.01114000  1.0
  O  O15  1  0.73689400  0.74803400  0.51584900  1.0
  O  O16  1  0.73218500  0.24803400  0.01114000  1.0
  O  O17  1  0.26781500  0.27895500  0.51584900  1.0

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