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SrLaVFeO6

High-Entropy Materials HEA

MP-ID: mp-1173157 · Space group: I-4m2 (#119)

Basic Information

Formula
SrLaVFeO6
MP-ID
mp-1173157
Elements
5
Sites
30
Density
5.8623
g/cm³
Volume
364.81
ų
Cell a
12.5229
Å
Cell b
12.5229
Å
Cell c
12.5229
Å
α Angle
154.45
°
β Angle
154.45
°
γ Angle
36.44
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.55 4.5404 8.9 (2,1,-2)
22.42 3.9650 4.0 (3,3,-3)
22.71 3.9160 7.8 (1,-1,0)
32.13 2.7862 100.0 (4,2,-3)
32.33 2.7690 49.2 (1,-1,1)
37.71 2.3855 1.7 (5,4,-5)
38.06 2.3641 3.3 (3,0,-2)
39.70 2.2702 27.9 (4,2,-4)
45.77 1.9825 18.3 (6,6,-6)
46.37 1.9580 35.1 (2,-2,0)
50.50 1.8073 1.5 (6,3,-5)
51.68 1.7687 2.4 (7,5,-6)
52.10 1.7556 2.3 (5,1,-3)
52.23 1.7513 2.3 (2,-2,1)
57.14 1.6119 19.2 (7,5,-7)
57.53 1.6020 37.5 (5,1,-4)
67.20 1.3931 20.8 (8,4,-6)
67.67 1.3845 10.1 (2,-2,2)
71.94 1.3125 2.1 (8,4,-7)
72.28 1.3071 1.1 (5,1,-5)
75.99 1.2523 8.2 (10,8,-9)
76.89 1.2399 8.0 (6,0,-3)
77.00 1.2383 8.0 (3,-3,1)
80.53 1.1928 3.0 (10,8,-10)
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Energy Properties

Formation Energy/atom
-2.84037
eV/atom
Energy/atom
-8.22738
eV/atom
Energy above Hull
0.0636
eV/atom
Uncorrected Energy
-7.4196
eV/atom
Volume/atom
12.16
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
18.0003
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.049340
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2275
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2057
J/mol·K
Ω Parameter
28.1648
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.352%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0362
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.238
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7627
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1173157
Reference Citation

The crystal structure and related material properties of SrLaVFeO6 were obtained from the Materials Project database (MP-ID: mp-1173157, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SrLaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.52289458
_cell_length_b   12.52289458
_cell_length_c   12.52289458
_cell_angle_alpha   154.45075869
_cell_angle_beta   154.45075869
_cell_angle_gamma   36.44476459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLaVFeO6
_chemical_formula_sum   'Sr3 La3 V3 Fe3 O18'
_cell_volume   364.81408645
_cell_formula_units_Z   3
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  0.75000000  0.25000000  0.50000000  1.0
  Sr  Sr1  1  0.41669200  0.91669200  0.50000000  1.0
  Sr  Sr2  1  0.08330800  0.58330800  0.50000000  1.0
  La  La3  1  0.91685400  0.41685400  0.50000000  1.0
  La  La4  1  0.58314600  0.08314600  0.50000000  1.0
  La  La5  1  0.25000000  0.75000000  0.50000000  1.0
  V  V6  1  0.00000000  0.00000000  0.00000000  1.0
  V  V7  1  0.83294300  0.83294300  0.00000000  1.0
  V  V8  1  0.16705700  0.16705700  0.00000000  1.0
  Fe  Fe9  1  0.66655800  0.66655800  0.00000000  1.0
  Fe  Fe10  1  0.33344200  0.33344200  0.00000000  1.0
  Fe  Fe11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.41114200  0.92071000  0.99759900  1.0
  O  O13  1  0.41114200  0.41354400  0.49043200  1.0
  O  O14  1  0.07929000  0.58885800  0.00240100  1.0
  O  O15  1  0.91662200  0.91662200  0.00000000  1.0
  O  O16  1  0.75071800  0.75071800  0.00000000  1.0
  O  O17  1  0.07929000  0.07688800  0.49043200  1.0
  O  O18  1  0.24514700  0.24514700  0.49029400  1.0
  O  O19  1  0.75485300  0.24514700  0.00000000  1.0
  O  O20  1  0.58340900  0.58340900  0.00000000  1.0
  O  O21  1  0.41659100  0.41659100  0.00000000  1.0
  O  O22  1  0.24514700  0.75485300  0.00000000  1.0
  O  O23  1  0.75485300  0.75485300  0.50970600  1.0
  O  O24  1  0.92311200  0.92071000  0.50956800  1.0
  O  O25  1  0.08337800  0.08337800  0.00000000  1.0
  O  O26  1  0.24928200  0.24928200  0.00000000  1.0
  O  O27  1  0.92311200  0.41354400  0.00240100  1.0
  O  O28  1  0.58645600  0.58885800  0.50956800  1.0
  O  O29  1  0.58645600  0.07688800  0.99759900  1.0
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