Sr2AlCu2SnO7

高熵材料 HEA

MP-ID: mp-1046452 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr2AlCu2SnO7

MP-ID

mp-1046452

Elements

Sites

Density

5.3726

g/cm³

Volume

346.18

Å³

Cell a

5.3659

Cell b

5.4079

Cell c

12.5211

α Angle

102.40

β Angle

102.33

γ Angle

90.32

Space Group

Point Group

Crystal System

Triclinic

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
14.85	5.9649	2.5	(0,0,2)
16.81	5.2742	1.7	(0,1,0)
16.81	5.2739	1.7	(0,1,-1)
19.85	4.4722	2.1	(0,1,1)
19.85	4.4717	2.0	(0,1,-2)
22.36	3.9766	7.2	(0,0,3)
23.29	3.8196	5.6	(1,-1,0)
23.42	3.7985	5.3	(1,1,-1)
24.47	3.6382	1.6	(1,-1,-1)
24.47	3.6372	1.7	(1,-1,1)
24.88	3.5783	1.7	(0,1,2)
24.89	3.5779	1.7	(0,1,-3)
27.73	3.2173	44.6	(1,-1,-2)
27.74	3.2159	47.0	(1,-1,2)
27.84	3.2044	44.6	(1,1,-3)
27.85	3.2036	48.9	(1,1,1)
29.96	2.9824	4.7	(0,0,4)
32.50	2.7553	36.1	(1,-1,-3)
32.51	2.7540	33.9	(1,-1,3)
32.59	2.7472	37.4	(1,1,-4)
32.61	2.7463	33.3	(1,1,2)
33.13	2.7039	100.0	(0,2,-1)
33.40	2.6829	100.0	(2,0,-1)
34.00	2.6371	1.9	(0,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.22702

eV/atom

Energy/atom

-6.37888

eV/atom

Energy above Hull

0.1851

eV/atom

Uncorrected Energy

-6.0090

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

2.3334

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0035

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000010

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

10.6306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9899

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachobi aaaeatbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046452

Reference Citation

The crystal structure and related material properties of Sr2AlCu2SnO7 were obtained from the Materials Project database (MP-ID: mp-1046452, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr2AlCu2SnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36592794
_cell_length_b   5.40791476
_cell_length_c   12.52104835
_cell_angle_alpha   102.39559452
_cell_angle_beta   102.33341243
_cell_angle_gamma   90.31688298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCu2SnO7
_chemical_formula_sum   'Sr4 Al2 Cu4 Sn2 O14'
_cell_volume   346.17879326
_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  0.33968200  0.35888600  0.71984300  1.0
  Sr  Sr1  1  0.61843300  0.64697900  0.28214700  1.0
  Sr  Sr2  1  0.84172800  0.86462900  0.71912100  1.0
  Sr  Sr3  1  0.11420600  0.13518400  0.28129900  1.0
  Al  Al4  1  0.98474000  0.99160700  0.00012800  1.0
  Al  Al5  1  0.48885400  0.50767200  0.00079900  1.0
  Cu  Cu6  1  0.93085200  0.44227400  0.88665400  1.0
  Cu  Cu7  1  0.03437300  0.54953300  0.10818700  1.0
  Cu  Cu8  1  0.43257200  0.94962500  0.89239300  1.0
  Cu  Cu9  1  0.53537700  0.05942800  0.11367500  1.0
  Sn  Sn10  1  0.26677300  0.70948100  0.50078900  1.0
  Sn  Sn11  1  0.75402500  0.26705400  0.50093200  1.0
  O  O12  1  0.14194300  0.34702600  0.50065200  1.0
  O  O13  1  0.64640300  0.64357500  0.50073600  1.0
  O  O14  1  0.26178000  0.27409300  0.89728400  1.0
  O  O15  1  0.35215800  0.72787600  0.10379200  1.0
  O  O16  1  0.75928000  0.12307700  0.89735400  1.0
  O  O17  1  0.85251400  0.86921200  0.10388800  1.0
  O  O18  1  0.61083000  0.62775500  0.89378200  1.0
  O  O19  1  0.70837300  0.38101800  0.10763000  1.0
  O  O20  1  0.11122300  0.77254800  0.89299500  1.0
  O  O21  1  0.20505200  0.22615800  0.10662500  1.0
  O  O22  1  0.30266800  0.86089700  0.66564000  1.0
  O  O23  1  0.63751600  0.15204700  0.32477800  1.0
  O  O24  1  0.81633300  0.32886800  0.67710900  1.0
  O  O25  1  0.13565500  0.69573500  0.33608700  1.0

Get direct link