Navigation

HEAS Data Platform · Materials Science Database

RbMnCl3O2

High-Entropy Materials HEA

MP-ID: mp-1104379 · Space group: P-1 (#2)

Basic Information

Formula
RbMnCl3O2
MP-ID
mp-1104379
Elements
4
Sites
14
Density
2.5072
g/cm³
Volume
369.26
ų
Cell a
6.8334
Å
Cell b
6.9519
Å
Cell c
9.1208
Å
α Angle
95.59
°
β Angle
110.11
°
γ Angle
110.49
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
10.66 8.2978 4.2 (0,0,1)
14.04 6.3095 7.7 (0,1,0)
14.56 6.0826 12.9 (1,0,-1)
15.14 5.8515 71.8 (1,0,0)
15.39 5.7559 71.9 (0,1,-1)
15.88 5.5818 66.6 (1,-1,0)
17.60 5.0394 1.1 (1,-1,-1)
20.61 4.3089 16.5 (1,-1,1)
21.42 4.1489 51.3 (0,0,2)
21.85 4.0679 47.0 (1,0,1)
22.55 3.9437 42.3 (0,1,-2)
22.66 3.9248 23.1 (1,1,-1)
24.49 3.6344 15.3 (1,-1,-2)
26.01 3.4254 24.7 (1,-2,0)
26.45 3.3698 28.3 (2,-1,-1)
27.65 3.2261 8.4 (0,2,-1)
27.86 3.2028 13.1 (2,-1,0)
27.86 3.2020 18.5 (1,-2,1)
27.92 3.1953 10.8 (2,0,-1)
28.29 3.1547 2.9 (0,2,0)
28.50 3.1317 4.0 (1,-2,-1)
28.89 3.0909 1.1 (1,-1,2)
29.31 3.0473 8.7 (2,-1,-2)
29.60 3.0177 1.5 (1,0,-3)
Get direct link

Energy Properties

Formation Energy/atom
-0.91215
eV/atom
Energy/atom
-4.56702
eV/atom
Energy above Hull
0.7108
eV/atom
Uncorrected Energy
-4.1325
eV/atom
Volume/atom
26.38
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
1.9999
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.005420
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.254%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9697
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104379
Reference Citation

The crystal structure and related material properties of RbMnCl3O2 were obtained from the Materials Project database (MP-ID: mp-1104379, 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_RbMnCl3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83344000
_cell_length_b   6.95192020
_cell_length_c   9.12084418
_cell_angle_alpha   95.59200049
_cell_angle_beta   110.11466674
_cell_angle_gamma   110.48611794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMnCl3O2
_chemical_formula_sum   'Rb2 Mn2 Cl6 O4'
_cell_volume   369.26287772
_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  0.72866600  0.07267500  0.80839600  1.0
  Rb  Rb1  1  0.27133400  0.92732500  0.19160400  1.0
  Mn  Mn2  1  0.99364600  0.66412100  0.67407800  1.0
  Mn  Mn3  1  0.00635400  0.33587900  0.32592200  1.0
  Cl  Cl4  1  0.78406800  0.59295900  0.82693000  1.0
  Cl  Cl5  1  0.21593200  0.40704100  0.17307000  1.0
  Cl  Cl6  1  0.21383100  0.01530600  0.81049500  1.0
  Cl  Cl7  1  0.78616900  0.98469400  0.18950500  1.0
  Cl  Cl8  1  0.78508900  0.29865500  0.50284000  1.0
  Cl  Cl9  1  0.21491100  0.70134500  0.49716000  1.0
  O  O10  1  0.18876300  0.59178700  0.80491000  1.0
  O  O11  1  0.81123700  0.40821300  0.19509000  1.0
  O  O12  1  0.20009500  0.25904200  0.45595100  1.0
  O  O13  1  0.79990500  0.74095800  0.54404900  1.0
Get direct link