Sr3PrTi4O12

高熵材料 HEA

MP-ID: mp-3294080 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sr3PrTi4O12

MP-ID

mp-3294080

Elements

Sites

Density

5.4521

g/cm³

Volume

239.76

Å³

Cell a

5.5319

Cell b

5.5319

Cell c

9.5579

α Angle

73.35

β Angle

73.35

γ Angle

60.32

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
9.81	9.0181	7.3	(0,0,1)
18.75	4.7331	4.3	(1,0,0)
18.85	4.7080	2.3	(1,1,1)
19.61	4.5270	3.7	(1,0,1)
19.67	4.5129	1.7	(1,1,0)
19.69	4.5091	1.8	(0,0,2)
22.68	3.9200	17.4	(1,0,-1)
22.80	3.9007	9.1	(1,1,2)
24.79	3.5911	2.8	(1,0,2)
24.82	3.5880	1.2	(1,1,-1)
29.64	3.0137	1.0	(1,0,-2)
32.21	2.7793	47.7	(1,-1,0)
32.37	2.7659	99.6	(2,1,1)
32.39	2.7645	49.3	(1,1,-2)
32.39	2.7641	100.0	(1,0,3)
38.02	2.3665	1.1	(2,0,0)
38.03	2.3660	1.3	(1,-1,2)
38.21	2.3555	1.8	(2,1,3)
39.83	2.2635	30.7	(2,0,2)
39.96	2.2564	16.0	(2,2,0)
39.99	2.2545	16.2	(0,0,4)
46.32	1.9600	74.0	(2,0,-2)
46.57	1.9503	35.2	(2,2,4)
52.06	1.7569	1.7	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-3.47460

eV/atom

Energy/atom

-13.38771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3877

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.7278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8276

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0787

smaller = more stable mixing

VEC

3.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294080

Reference Citation

The crystal structure and related material properties of Sr3PrTi4O12 were obtained from the Materials Project database (MP-ID: mp-3294080, 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_Sr3PrTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53188357
_cell_length_b   5.53188346
_cell_length_c   9.55790840
_cell_angle_alpha   73.35397496
_cell_angle_beta   73.35397642
_cell_angle_gamma   60.32045866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3PrTi4O12
_chemical_formula_sum   'Sr3 Pr1 Ti4 O12'
_cell_volume   239.76456896
_cell_formula_units_Z   1
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  0.12285120  0.87714880  0.50000000  1.0
  Sr  Sr1  1  0.37664092  0.12411903  0.74767436  1.0
  Sr  Sr2  1  0.87588097  0.62335908  0.25232564  1.0
  Pr  Pr3  1  0.61949697  0.38050303  1.00000000  1.0
  Ti  Ti4  1  0.24818559  0.00077712  0.12719175  1.0
  Ti  Ti5  1  0.75186296  0.49958901  0.62286046  1.0
  Ti  Ti6  1  0.99922288  0.75181441  0.87280825  1.0
  Ti  Ti7  1  0.50041099  0.24813704  0.37713954  1.0
  O  O8  1  0.91583131  0.57573597  0.75556706  1.0
  O  O9  1  0.42426403  0.08416869  0.24443294  1.0
  O  O10  1  0.06031094  0.93968906  0.00000000  1.0
  O  O11  1  0.58420315  0.41579685  0.50000000  1.0
  O  O12  1  0.63630918  0.88361911  0.50958583  1.0
  O  O13  1  0.15530209  0.38646988  0.01090264  1.0
  O  O14  1  0.61353012  0.84469791  0.98909736  1.0
  O  O15  1  0.11638089  0.36369082  0.49041417  1.0
  O  O16  1  0.38998828  0.63470751  0.76747385  1.0
  O  O17  1  0.88535813  0.14132410  0.25759161  1.0
  O  O18  1  0.36529249  0.61001172  0.23252615  1.0
  O  O19  1  0.85867590  0.11464187  0.74240839  1.0

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