Sr2DyGaCu2O7

高熵材料 HEA

MP-ID: mp-653925 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2DyGaCu2O7

MP-ID

mp-653925

Elements

Sites

Density

6.2030

g/cm³

Volume

346.17

Å³

Cell a

12.2125

Cell b

12.2125

Cell c

12.2125

α Angle

154.38

β Angle

153.88

γ Angle

36.91

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
7.63	11.5846	51.8	(1,1,-1)
15.30	5.7923	3.5	(2,2,-2)
19.77	4.4900	1.7	(2,1,-1)
23.01	3.8650	6.9	(0,0,1)
23.03	3.8615	1.5	(3,3,-3)
24.28	3.6663	8.9	(1,1,0)
25.09	3.5487	2.0	(3,2,-2)
31.52	2.8385	1.1	(4,3,-3)
32.45	2.7592	28.6	(1,-1,1)
32.78	2.7317	100.0	(3,3,-2)
33.09	2.7075	30.1	(1,-1,-1)
33.38	2.6841	1.3	(2,0,0)
36.76	2.4447	1.2	(1,0,1)
38.86	2.3177	27.2	(4,4,-3)
38.87	2.3169	2.3	(5,5,-5)
40.17	2.2450	5.5	(4,2,-2)
40.70	2.2169	4.8	(2,4,-2)
45.40	1.9977	2.8	(5,3,-3)
45.88	1.9778	3.3	(3,5,-3)
47.02	1.9325	30.8	(0,0,2)
47.07	1.9308	7.9	(6,6,-6)
47.71	1.9062	5.2	(1,1,1)
52.54	1.7417	1.4	(1,-1,2)
52.99	1.7282	1.9	(3,3,-1)

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Energy Properties

Formation Energy/atom

-2.49713

eV/atom

Energy/atom

-6.64063

eV/atom

Energy above Hull

0.0186

eV/atom

Uncorrected Energy

-6.2707

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

21.0874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0310

smaller = more stable mixing

VEC

5.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacxvgh aaadpfeo aaadwnyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653925

Reference Citation

The crystal structure and related material properties of Sr2DyGaCu2O7 were obtained from the Materials Project database (MP-ID: mp-653925, 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_Sr2DyGaCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.21251300
_cell_length_b   12.21251300
_cell_length_c   12.21251300
_cell_angle_alpha   154.38259217
_cell_angle_beta   153.88478050
_cell_angle_gamma   36.90694348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2DyGaCu2O7
_chemical_formula_sum   'Sr4 Dy2 Ga2 Cu4 O14'
_cell_volume   346.16550180
_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  0.33357000  0.85107700  0.48696600  1.0
  Sr  Sr1  1  0.86411000  0.35107700  0.51750700  1.0
  Sr  Sr2  1  0.13589000  0.65339600  0.48696600  1.0
  Sr  Sr3  1  0.66643000  0.15339600  0.51750700  1.0
  Dy  Dy4  1  0.00000000  0.49972200  0.49972200  1.0
  Dy  Dy5  1  0.50000000  0.99972200  0.49972200  1.0
  Ga  Ga6  1  0.68166000  0.79109900  0.97275900  1.0
  Ga  Ga7  1  0.31834000  0.29109900  0.10943900  1.0
  Cu  Cu8  1  0.07207800  0.07111500  0.00013800  1.0
  Cu  Cu9  1  0.42902300  0.42806000  0.00013800  1.0
  Cu  Cu10  1  0.92792200  0.92806000  0.99903800  1.0
  Cu  Cu11  1  0.57097700  0.57111500  0.99903800  1.0
  O  O12  1  0.81222300  0.31135700  0.00143200  1.0
  O  O13  1  0.86845800  0.80027900  0.02110500  1.0
  O  O14  1  0.31440800  0.31462000  0.49916900  1.0
  O  O15  1  0.63343600  0.14302100  0.27645700  1.0
  O  O16  1  0.68559200  0.18476100  0.00021200  1.0
  O  O17  1  0.19007500  0.68920900  0.00143200  1.0
  O  O18  1  0.80992500  0.81135700  0.49913400  1.0
  O  O19  1  0.36656400  0.64302100  0.50958500  1.0
  O  O20  1  0.68454900  0.68476100  0.49916900  1.0
  O  O21  1  0.72082600  0.65264800  0.02110500  1.0
  O  O22  1  0.27917400  0.30027900  0.93182100  1.0
  O  O23  1  0.31545100  0.81462000  0.00021200  1.0
  O  O24  1  0.13154200  0.15264800  0.93182100  1.0
  O  O25  1  0.18777700  0.18920900  0.49913400  1.0

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