Sr2Ti2AlGaO7

高熵材料 HEA

MP-ID: mp-1048054 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr2Ti2AlGaO7

MP-ID

mp-1048054

Elements

Sites

Density

4.4012

g/cm³

Volume

361.96

Å³

Cell a

5.1608

Cell b

5.3340

Cell c

13.6245

α Angle

100.51

β Angle

100.79

γ Angle

90.25

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
6.72	13.1490	52.5	(0,0,1)
13.47	6.5745	2.1	(0,0,2)
16.92	5.2404	2.6	(0,1,0)
17.01	5.2138	3.0	(0,1,-1)
17.51	5.0656	2.7	(1,0,0)
17.52	5.0627	2.9	(1,0,-1)
19.37	4.5830	6.1	(0,1,1)
19.60	4.5302	6.4	(0,1,-2)
19.95	4.4502	2.4	(1,0,1)
19.98	4.4444	1.9	(1,0,-2)
20.26	4.3830	8.3	(0,0,3)
23.60	3.7696	8.5	(0,1,2)
23.92	3.7208	6.2	(0,1,-3)
23.94	3.7168	2.2	(1,-1,0)
24.05	3.7008	3.6	(1,1,-1)
24.14	3.6864	6.3	(1,0,2)
24.18	3.6809	5.2	(1,0,-3)
24.84	3.5842	6.0	(1,-1,-1)
24.93	3.5718	4.6	(1,1,0)
24.95	3.5691	5.7	(1,-1,1)
25.06	3.5531	5.6	(1,1,-2)
27.13	3.2873	10.5	(0,0,4)
27.47	3.2467	29.5	(1,-1,-2)
27.54	3.2390	32.5	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.81976

eV/atom

Energy/atom

-7.48016

eV/atom

Energy above Hull

0.3990

eV/atom

Uncorrected Energy

-7.1102

eV/atom

Volume/atom

13.92

Å³

c/a Ratio

2.6400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000310

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

0.0929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0415

smaller = more stable mixing

VEC

3.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqkp aaaeauwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048054

Reference Citation

The crystal structure and related material properties of Sr2Ti2AlGaO7 were obtained from the Materials Project database (MP-ID: mp-1048054, 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_Sr2Ti2AlGaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16080300
_cell_length_b   5.33396784
_cell_length_c   13.62449527
_cell_angle_alpha   100.50680102
_cell_angle_beta   100.78836040
_cell_angle_gamma   90.24520109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ti2AlGaO7
_chemical_formula_sum   'Sr4 Ti4 Al2 Ga2 O14'
_cell_volume   361.95639814
_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  0.14948300  0.13888200  0.31563600  1.0
  Sr  Sr1  1  0.82592000  0.83415400  0.67637200  1.0
  Sr  Sr2  1  0.66014300  0.66445600  0.31830600  1.0
  Sr  Sr3  1  0.34493400  0.30789100  0.67375600  1.0
  Ti  Ti4  1  0.51769700  0.93091800  0.89598500  1.0
  Ti  Ti5  1  0.99273000  0.57002700  0.11173500  1.0
  Ti  Ti6  1  0.86147500  0.42769300  0.89592000  1.0
  Ti  Ti7  1  0.60492700  0.07435900  0.11285900  1.0
  Al  Al8  1  0.41051400  0.46953200  0.98687800  1.0
  Al  Al9  1  0.07850300  0.98835000  0.99540800  1.0
  Ga  Ga10  1  0.29357000  0.66971500  0.49644800  1.0
  Ga  Ga11  1  0.79597400  0.30697700  0.49737100  1.0
  O  O12  1  0.25826900  0.91782400  0.11466900  1.0
  O  O13  1  0.66669300  0.64367500  0.49950300  1.0
  O  O14  1  0.80109900  0.84087400  0.17499000  1.0
  O  O15  1  0.80817000  0.27195500  0.63155000  1.0
  O  O16  1  0.19923400  0.69025800  0.91460100  1.0
  O  O17  1  0.65192500  0.64095500  0.82163300  1.0
  O  O18  1  0.16658100  0.33251000  0.49567300  1.0
  O  O19  1  0.65276600  0.13969600  0.81986700  1.0
  O  O20  1  0.19512800  0.18449100  0.90560300  1.0
  O  O21  1  0.28763900  0.82837900  0.62989600  1.0
  O  O22  1  0.17233300  0.70619700  0.36325300  1.0
  O  O23  1  0.65710100  0.14920500  0.36474000  1.0
  O  O24  1  0.33148100  0.40572900  0.10409000  1.0
  O  O25  1  0.85763200  0.34665500  0.18015600  1.0

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