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SrFe2Se2O

High-Entropy Materials HEA

MP-ID: mp-1095252 · Space group: Pmmn (#59)

Basic Information

Formula
SrFe2Se2O
MP-ID
mp-1095252
Elements
4
Sites
12
Density
4.5019
g/cm³
Volume
275.33
ų
Cell a
4.1113
Å
Cell b
6.7069
Å
Cell c
9.9854
Å
α Angle
90.09
°
β Angle
89.74
°
γ Angle
89.97
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.91 5.5717 1.3 (0,1,-1)
15.93 5.5634 1.2 (0,1,1)
17.77 4.9926 32.9 (0,0,2)
22.18 4.0079 52.6 (0,1,-2)
22.21 4.0018 54.6 (0,1,2)
23.36 3.8077 4.3 (1,0,1)
23.44 3.7956 5.2 (1,0,-1)
25.41 3.5059 7.2 (1,1,0)
25.42 3.5044 6.9 (1,-1,0)
26.58 3.3534 17.1 (0,2,0)
26.92 3.3115 29.8 (1,-1,1)
26.93 3.3110 31.0 (1,1,1)
26.98 3.3048 30.7 (1,1,-1)
27.00 3.3018 31.7 (1,-1,-1)
28.06 3.1805 4.3 (0,2,-1)
28.08 3.1774 4.9 (0,2,1)
29.95 2.9834 5.5 (0,1,-3)
29.99 2.9796 5.6 (0,1,3)
31.11 2.8747 13.4 (1,-1,2)
31.13 2.8732 14.0 (1,1,2)
31.22 2.8651 13.5 (1,1,-2)
31.25 2.8620 14.3 (1,-1,-2)
32.13 2.7858 49.8 (0,2,-2)
32.18 2.7817 48.4 (0,2,2)
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Energy Properties

Formation Energy/atom
-1.24415
eV/atom
Energy/atom
-6.33953
eV/atom
Energy above Hull
0.1846
eV/atom
Uncorrected Energy
-5.4730
eV/atom
Volume/atom
22.94
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.080%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7766
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095252
Reference Citation

The crystal structure and related material properties of SrFe2Se2O were obtained from the Materials Project database (MP-ID: mp-1095252, 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_SrFe2Se2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11132654
_cell_length_b   6.70686461
_cell_length_c   9.98538570
_cell_angle_alpha   90.09200231
_cell_angle_beta   89.74140797
_cell_angle_gamma   89.97333908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Se2O
_chemical_formula_sum   'Sr2 Fe4 Se4 O2'
_cell_volume   275.33493855
_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  0.49853900  0.99833900  0.50119400  1.0
  Sr  Sr1  1  0.99985100  0.00113200  0.00001500  1.0
  Fe  Fe2  1  0.50073500  0.37326200  0.83632500  1.0
  Fe  Fe3  1  0.99918100  0.62911100  0.33500300  1.0
  Fe  Fe4  1  0.50483600  0.36914000  0.16506300  1.0
  Fe  Fe5  1  0.00478400  0.62792200  0.66316700  1.0
  Se  Se6  1  0.49929700  0.74757800  0.19825500  1.0
  Se  Se7  1  0.49956000  0.74913000  0.79973500  1.0
  Se  Se8  1  0.00095400  0.25177100  0.69993700  1.0
  Se  Se9  1  0.99774600  0.25195100  0.30199500  1.0
  O  O10  1  0.49747100  0.21883200  0.99979400  1.0
  O  O11  1  0.99704400  0.78183100  0.49951800  1.0
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