Sr2YCr2O7

High-Entropy Materials HEA

MP-ID: mp-1045011 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Sr2YCr2O7

MP-ID

mp-1045011

Elements

Sites

Density

4.4217

g/cm³

Volume

360.62

Å³

Cell a

13.1117

Cell b

13.1117

Cell c

13.1117

α Angle

156.59

β Angle

156.23

γ Angle

33.61

Space Group

Imma

Point Group

mmm

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
7.04	12.5519	34.8	(1,1,-1)
17.04	5.2042	7.9	(1,0,-1)
19.78	4.4894	1.9	(2,1,-2)
21.24	4.1840	9.0	(3,3,-3)
23.47	3.7899	13.6	(1,-1,0)
24.54	3.6281	6.7	(2,0,-1)
27.49	3.2443	21.6	(3,1,-2)
28.44	3.1380	10.3	(4,4,-4)
31.86	2.8089	100.0	(4,2,-3)
33.18	2.7003	22.7	(1,-1,1)
33.70	2.6599	17.4	(1,-1,-1)
37.87	2.3755	6.7	(2,-1,-1)
39.73	2.2688	13.1	(2,4,-4)
40.17	2.2447	9.5	(4,2,-4)
41.92	2.1552	2.2	(4,1,-3)
43.23	2.0929	5.8	(6,4,-5)
43.25	2.0920	10.2	(6,6,-6)
44.25	2.0468	1.4	(3,5,-5)
45.37	1.9991	2.1	(2,5,-4)
45.67	1.9866	3.6	(5,2,-4)
48.01	1.8950	29.1	(2,-2,0)
48.59	1.8737	1.7	(3,-1,-1)
49.58	1.8386	4.9	(4,6,-6)
49.79	1.8315	2.1	(7,5,-6)

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Energy Properties

Formation Energy/atom

-2.70317

eV/atom

Energy/atom

-8.02281

eV/atom

Energy above Hull

0.2628

eV/atom

Uncorrected Energy

-7.2889

eV/atom

Volume/atom

15.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5862

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

8.8568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0808

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.756

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmon aaadrngd aaaeamqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045011

Reference Citation

The crystal structure and related material properties of Sr2YCr2O7 were obtained from the Materials Project database (MP-ID: mp-1045011, 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_Sr2YCr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.11173578
_cell_length_b   13.11173578
_cell_length_c   13.11173578
_cell_angle_alpha   156.59118586
_cell_angle_beta   156.23006099
_cell_angle_gamma   33.60584457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCr2O7
_chemical_formula_sum   'Sr4 Y2 Cr4 O14'
_cell_volume   360.61956393
_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
  Sr  Sr0  1  0.82210000  0.77371000  0.95161000  1.0
  Sr  Sr1  1  0.17790000  0.22629000  0.04839000  1.0
  Sr  Sr2  1  0.67790000  0.62951100  0.95161000  1.0
  Sr  Sr3  1  0.32210000  0.37048900  0.04839000  1.0
  Y  Y4  1  0.50000000  0.50000000  0.00000000  1.0
  Y  Y5  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr6  1  0.42018800  0.92819000  0.50800100  1.0
  Cr  Cr7  1  0.57981200  0.07181000  0.49199900  1.0
  Cr  Cr8  1  0.07981200  0.58781300  0.50800100  1.0
  Cr  Cr9  1  0.92018800  0.41218700  0.49199900  1.0
  O  O10  1  0.00000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0
  O  O12  1  0.19674700  0.19674700  0.50000000  1.0
  O  O13  1  0.30325300  0.80325300  0.00000000  1.0
  O  O14  1  0.80325300  0.80325300  0.50000000  1.0
  O  O15  1  0.69674700  0.19674700  0.00000000  1.0
  O  O16  1  0.68894700  0.68894700  0.50000000  1.0
  O  O17  1  0.81105300  0.31105300  0.00000000  1.0
  O  O18  1  0.31105300  0.31105300  0.50000000  1.0
  O  O19  1  0.18894700  0.68894700  0.00000000  1.0
  O  O20  1  0.84744100  0.31775500  0.47031400  1.0
  O  O21  1  0.15255900  0.68224500  0.52968600  1.0
  O  O22  1  0.65255900  0.12287300  0.47031400  1.0
  O  O23  1  0.34744100  0.87712700  0.52968600  1.0

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