Sr2TaAlCu2O7

高熵材料 HEA

MP-ID: mp-1046620 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr2TaAlCu2O7

MP-ID

mp-1046620

Elements

Sites

Density

5.6939

g/cm³

Volume

362.94

Å³

Cell a

5.4798

Cell b

5.6440

Cell c

12.3328

α Angle

102.28

β Angle

102.06

γ Angle

92.48

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
7.53	11.7461	25.3	(0,0,1)
15.09	5.8730	24.9	(0,0,2)
16.14	5.4916	12.5	(0,1,0)
16.19	5.4742	12.5	(0,1,-1)
16.61	5.3364	5.0	(1,0,0)
16.64	5.3272	5.0	(1,0,-1)
19.33	4.5910	17.9	(0,1,1)
19.46	4.5607	17.8	(0,1,-2)
19.75	4.4950	3.2	(1,0,1)
19.82	4.4787	3.1	(1,0,-2)
22.14	4.0156	13.7	(1,-1,0)
22.71	3.9154	24.9	(0,0,3)
23.13	3.8456	7.0	(1,1,-1)
23.40	3.8022	8.0	(1,-1,-1)
23.43	3.7972	7.1	(1,-1,1)
24.30	3.6628	2.7	(1,1,0)
24.41	3.6467	2.8	(1,1,-2)
24.58	3.6220	15.9	(0,1,2)
24.75	3.5972	15.6	(0,1,-3)
24.93	3.5723	1.6	(1,0,2)
25.02	3.5586	1.5	(1,0,-3)
26.87	3.3182	72.6	(1,-1,-2)
26.92	3.3115	72.0	(1,-1,2)
27.63	3.2284	49.3	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.45054

eV/atom

Energy/atom

-7.20681

eV/atom

Energy above Hull

0.3792

eV/atom

Uncorrected Energy

-6.8369

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

2.2506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0083

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

19.5287

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.401%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0187

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachohh aaaeavws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046620

Reference Citation

The crystal structure and related material properties of Sr2TaAlCu2O7 were obtained from the Materials Project database (MP-ID: mp-1046620, 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_Sr2TaAlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47981800
_cell_length_b   5.64398069
_cell_length_c   12.33281792
_cell_angle_alpha   102.28088008
_cell_angle_beta   102.05675868
_cell_angle_gamma   92.47705612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaAlCu2O7
_chemical_formula_sum   'Sr4 Ta2 Al2 Cu4 O14'
_cell_volume   362.94297554
_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  0.65422000  0.61586300  0.27541400  1.0
  Sr  Sr1  1  0.36852300  0.38160400  0.72886300  1.0
  Sr  Sr2  1  0.15215100  0.16325200  0.27057400  1.0
  Sr  Sr3  1  0.87158000  0.84042500  0.72462200  1.0
  Ta  Ta4  1  0.69006300  0.16504200  0.50020100  1.0
  Ta  Ta5  1  0.27465200  0.83109200  0.50036500  1.0
  Al  Al6  1  0.01736300  0.01069000  0.99665500  1.0
  Al  Al7  1  0.49620800  0.48169400  0.00334900  1.0
  Cu  Cu8  1  0.06327500  0.56979800  0.10667400  1.0
  Cu  Cu9  1  0.94620900  0.44256200  0.89280000  1.0
  Cu  Cu10  1  0.57397500  0.04442400  0.10705600  1.0
  Cu  Cu11  1  0.45700900  0.93778200  0.89295800  1.0
  O  O12  1  0.92446600  0.90479200  0.50153300  1.0
  O  O13  1  0.32663400  0.19068400  0.49862100  1.0
  O  O14  1  0.74856500  0.38197800  0.10571500  1.0
  O  O15  1  0.62999800  0.61035400  0.89926700  1.0
  O  O16  1  0.26081700  0.23184600  0.10146400  1.0
  O  O17  1  0.13051000  0.77422400  0.89475400  1.0
  O  O18  1  0.39943700  0.71885800  0.11091400  1.0
  O  O19  1  0.26404800  0.26582600  0.88978600  1.0
  O  O20  1  0.89970300  0.89529100  0.10755100  1.0
  O  O21  1  0.77692300  0.10588500  0.88895500  1.0
  O  O22  1  0.68165000  0.21493900  0.35286800  1.0
  O  O23  1  0.37445500  0.75389900  0.64169600  1.0
  O  O24  1  0.23759800  0.61675700  0.35916700  1.0
  O  O25  1  0.82278700  0.36027700  0.64741200  1.0

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