Sr2YCu3(PbO4)2

高熵材料 HEA

MP-ID: mp-643629 · Space group: P222_1 (#17)

Materials Project API

Basic Information

Formula

Sr2YCu3(PbO4)2

MP-ID

mp-643629

Elements

Sites

Density

6.9584

g/cm³

Volume

475.93

Å³

Cell a

5.4373

Cell b

5.4829

Cell c

15.9644

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P222_1

Point Group

222

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
5.54	15.9644	23.9	(0,0,1)
11.08	7.9822	5.0	(0,0,2)
16.66	5.3215	1.8	(0,0,3)
22.27	3.9911	7.7	(0,0,4)
23.04	3.8608	9.2	(1,1,0)
23.71	3.7526	20.9	(1,1,1)
25.63	3.4756	1.5	(1,1,2)
27.94	3.1929	8.9	(0,0,5)
28.56	3.1250	10.4	(1,1,3)
32.26	2.7749	100.0	(1,1,4)
32.66	2.7415	34.3	(0,2,0)
32.95	2.7186	34.0	(2,0,0)
33.16	2.7019	4.3	(0,2,1)
33.43	2.6801	4.4	(2,0,1)
33.68	2.6607	4.4	(0,0,6)
39.51	2.2806	2.2	(0,0,7)
39.89	2.2597	1.4	(0,2,4)
40.13	2.2469	1.5	(2,0,4)
41.21	2.1908	14.7	(1,1,6)
43.51	2.0800	9.6	(0,2,5)
43.73	2.0699	9.8	(2,0,5)
45.45	1.9956	7.0	(0,0,8)
47.08	1.9304	31.6	(2,2,0)
47.63	1.9093	1.2	(0,2,6)

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Energy Properties

Formation Energy/atom

-2.06145

eV/atom

Energy/atom

-6.38648

eV/atom

Energy above Hull

0.0241

eV/atom

Uncorrected Energy

-6.0430

eV/atom

Volume/atom

14.87

Å³

c/a Ratio

2.9361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3536

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2538

J/mol·K

Ω Parameter

5.3536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.080%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9548

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8410

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrqrw aaadzpvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643629

Reference Citation

The crystal structure and related material properties of Sr2YCu3(PbO4)2 were obtained from the Materials Project database (MP-ID: mp-643629, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sr2YCu3(PbO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43727800
_cell_length_b   5.48290400
_cell_length_c   15.96440200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCu3(PbO4)2
_chemical_formula_sum   'Sr4 Y2 Cu6 Pb4 O16'
_cell_volume   475.93192254
_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  0.24972900  0.49893100  0.22110200  1.0
  Sr  Sr1  1  0.75027100  0.00106900  0.22110200  1.0
  Sr  Sr2  1  0.75027100  0.99893100  0.77889800  1.0
  Sr  Sr3  1  0.24972900  0.50106900  0.77889800  1.0
  Y  Y4  1  0.74986300  0.00000000  0.00000000  1.0
  Y  Y5  1  0.25013700  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.23500900  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.76499100  0.00000000  0.50000000  1.0
  Cu  Cu8  1  0.74985700  0.50041700  0.10503700  1.0
  Cu  Cu9  1  0.25014300  0.99958300  0.10503700  1.0
  Cu  Cu10  1  0.25014300  0.00041700  0.89496300  1.0
  Cu  Cu11  1  0.74985700  0.49958300  0.89496300  1.0
  Pb  Pb12  1  0.24294900  0.00886500  0.38848700  1.0
  Pb  Pb13  1  0.75705100  0.49113500  0.38848700  1.0
  Pb  Pb14  1  0.75705100  0.50886500  0.61151300  1.0
  Pb  Pb15  1  0.24294900  0.99113500  0.61151300  1.0
  O  O16  1  0.74667100  0.50783100  0.25152500  1.0
  O  O17  1  0.25332900  0.99216900  0.25152500  1.0
  O  O18  1  0.25332900  0.00783100  0.74847500  1.0
  O  O19  1  0.74667100  0.49216900  0.74847500  1.0
  O  O20  1  0.22353000  0.44361500  0.38446600  1.0
  O  O21  1  0.77647000  0.05638500  0.38446600  1.0
  O  O22  1  0.77647000  0.94361500  0.61553400  1.0
  O  O23  1  0.22353000  0.55638500  0.61553400  1.0
  O  O24  1  0.50000000  0.75000000  0.09129300  1.0
  O  O25  1  0.50000000  0.25000000  0.90870700  1.0
  O  O26  1  0.00000000  0.25000000  0.09264500  1.0
  O  O27  1  0.00000000  0.75000000  0.90735500  1.0
  O  O28  1  0.50000000  0.25000000  0.09243100  1.0
  O  O29  1  0.50000000  0.75000000  0.90756900  1.0
  O  O30  1  0.00000000  0.75000000  0.09177300  1.0
  O  O31  1  0.00000000  0.25000000  0.90822700  1.0

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