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RbFeSe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7086 · Space group: C2/c (#15)

Basic Information

Formula
RbFeSe2
MP-ID
mp-7086
Elements
3
Sites
8
Density
4.2612
g/cm³
Volume
233.22
ų
Cell a
7.0392
Å
Cell b
7.0392
Å
Cell c
5.6137
Å
α Angle
78.65
°
β Angle
78.65
°
γ Angle
115.56
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
14.72 6.0196 21.9 (1,0,0)
14.88 5.9553 24.4 (1,-1,0)
25.82 3.4505 27.1 (2,-1,0)
25.92 3.4376 63.5 (1,0,-1)
28.28 3.1553 2.6 (2,-1,1)
29.15 3.0634 100.0 (2,0,1)
30.01 2.9776 23.4 (2,-2,0)
32.78 2.7320 17.8 (1,0,2)
33.66 2.6630 36.1 (2,-1,-1)
34.38 2.6086 4.7 (0,0,2)
34.51 2.5993 4.0 (1,1,2)
34.69 2.5861 3.8 (2,-2,1)
36.83 2.4407 2.4 (2,1,1)
37.65 2.3894 1.0 (1,-1,2)
39.02 2.3082 3.6 (2,0,-1)
39.31 2.2919 34.2 (2,-1,2)
39.48 2.2823 8.4 (2,1,0)
39.80 2.2647 5.7 (3,-1,0)
41.71 2.1656 2.1 (3,-2,1)
41.90 2.1560 5.9 (1,0,-2)
42.12 2.1456 5.3 (2,1,2)
45.19 2.0065 20.9 (3,0,0)
45.71 1.9850 9.1 (3,-2,-1)
47.37 1.9191 2.4 (2,-1,-2)
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Energy Properties

Formation Energy/atom
-0.89673
eV/atom
Energy/atom
-5.00732
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0529
eV/atom
Volume/atom
29.15
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
6.0004
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.025730
μB/ų

Elastic Properties

KVRH
16.048
GPa
GVRH
5.087
GPa
Young's Modulus E
13.803
GPa
Poisson Ratio ν
0.357
Pugh Ratio K/G
3.155
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
12.118
Lame λ
12.657
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.229%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7090
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
12.1180
Homogeneous Poisson ν
0.3570
Debye Temperature
208.1
K
Sound Velocity
1,229.5
m/s
Homogeneity
0.3570

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7086
Reference Citation

The crystal structure and related material properties of RbFeSe2 were obtained from the Materials Project database (MP-ID: mp-7086, 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_RbFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03924248
_cell_length_b   7.03924248
_cell_length_c   5.61371962
_cell_angle_alpha   78.64875239
_cell_angle_beta   78.64875239
_cell_angle_gamma   115.55991695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbFeSe2
_chemical_formula_sum   'Rb2 Fe2 Se4'
_cell_volume   233.21772444
_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
  Rb  Rb0  1  0.13905959  0.86094041  0.25000000  1.0
  Rb  Rb1  1  0.86094041  0.13905959  0.75000000  1.0
  Fe  Fe2  1  0.50263157  0.49736843  0.25000000  1.0
  Fe  Fe3  1  0.49736843  0.50263157  0.75000000  1.0
  Se  Se4  1  0.19800686  0.41881975  0.09769286  1.0
  Se  Se5  1  0.58118025  0.80199314  0.40230714  1.0
  Se  Se6  1  0.80199314  0.58118025  0.90230714  1.0
  Se  Se7  1  0.41881975  0.19800686  0.59769286  1.0
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