Rb2MnS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8714 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Rb2MnS2

MP-ID

mp-8714

Elements

Sites

Density

3.2099

g/cm³

Volume

300.05

Å³

Cell a

6.3896

Cell b

7.0897

Cell c

8.1630

α Angle

115.73

β Angle

113.04

γ Angle

90.00

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

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
13.37	6.6234	11.7	(0,0,1)
14.17	6.2513	7.1	(0,1,0)
14.17	6.2503	7.1	(0,1,-1)
23.05	3.8583	40.4	(1,-1,-1)
23.05	3.8578	40.4	(1,-1,1)
23.74	3.7484	54.2	(0,1,1)
23.74	3.7478	54.2	(0,1,-2)
25.12	3.5449	11.2	(0,2,-1)
26.92	3.3117	44.7	(0,0,2)
27.93	3.1948	67.4	(2,0,-1)
28.56	3.1257	7.5	(0,2,0)
28.56	3.1252	7.5	(0,2,-2)
29.60	3.0184	40.2	(1,-2,0)
29.60	3.0184	40.2	(1,2,-1)
29.60	3.0181	80.3	(1,-2,1)
31.08	2.8775	21.2	(2,0,0)
31.45	2.8448	23.3	(2,1,-1)
31.45	2.8447	23.3	(2,-1,0)
32.98	2.7161	34.3	(1,-1,-2)
32.98	2.7158	17.2	(1,-1,2)
32.98	2.7158	17.2	(1,1,-3)
35.38	2.5373	20.8	(1,-2,-1)
35.38	2.5369	20.8	(1,-2,2)
36.19	2.4819	1.3	(0,1,2)

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Energy Properties

Formation Energy/atom

-1.19813

eV/atom

Energy/atom

-5.07771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0326

eV/atom

Volume/atom

30.00

Å³

c/a Ratio

1.2775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.033330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.217%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7894

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Rb-rich Multi-Component

Matrix Element

Rb · 0.400

Related Tasks

Related computation task IDs (6)

aaacmxfi aaadmzja aaaemhyx aaaerfhd aaaezsoe aaafwyzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8714

Reference Citation

The crystal structure and related material properties of Rb2MnS2 were obtained from the Materials Project database (MP-ID: mp-8714, 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_Rb2MnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38959885
_cell_length_b   7.08974038
_cell_length_c   8.16295359
_cell_angle_alpha   115.72858967
_cell_angle_beta   113.04025431
_cell_angle_gamma   90.00000952
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2MnS2
_chemical_formula_sum   'Rb4 Mn2 S4'
_cell_volume   300.04561454
_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  0.64791416  0.80869245  0.29583033  1.0
  Rb  Rb1  1  0.35208584  0.19130755  0.70416967  1.0
  Rb  Rb2  1  0.85208889  0.51286835  0.70417478  1.0
  Rb  Rb3  1  0.14791111  0.48713165  0.29582522  1.0
  Mn  Mn4  1  0.25001572  -0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.74998428  -0.00000000  0.00000000  1.0
  S  S6  1  0.40053917  0.71576306  0.80107834  1.0
  S  S7  1  0.59946083  0.28423694  0.19892166  1.0
  S  S8  1  0.09946952  0.91471837  0.19894003  1.0
  S  S9  1  0.90053048  0.08528163  0.80105997  1.0

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