RbMnAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-987178 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

RbMnAs

MP-ID

mp-987178

Elements

Sites

Density

3.6411

g/cm³

Volume

196.40

Å³

Cell a

4.2083

Cell b

4.2083

Cell c

11.0899

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
7.97	11.0899	100.0	(0,0,1)
22.60	3.9346	4.4	(1,0,1)
24.07	3.6966	5.4	(0,0,3)
26.59	3.3522	47.3	(1,0,2)
30.03	2.9757	13.1	(1,1,0)
31.12	2.8741	1.1	(1,1,1)
32.23	2.7773	26.6	(1,0,3)
34.20	2.6220	24.5	(1,1,2)
38.85	2.3180	1.8	(1,1,3)
38.90	2.3152	4.8	(1,0,4)
40.68	2.2180	2.2	(0,0,5)
42.98	2.1042	20.2	(2,0,0)
43.79	2.0673	6.2	(2,0,1)
44.67	2.0285	6.6	(1,1,4)
46.27	1.9621	2.3	(1,0,5)
49.10	1.8555	1.0	(2,1,1)
49.87	1.8287	2.7	(2,0,3)
51.26	1.7822	15.0	(2,1,2)
51.38	1.7783	20.4	(1,1,5)
54.73	1.6772	11.4	(2,1,3)
58.24	1.5843	2.5	(0,0,7)
58.81	1.5701	1.3	(1,1,6)
59.35	1.5572	2.7	(2,1,4)
60.67	1.5265	2.7	(2,0,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.23877

eV/atom

Energy/atom

-5.17633

eV/atom

Energy above Hull

0.0396

eV/atom

Uncorrected Energy

-5.1763

eV/atom

Volume/atom

32.73

Å³

c/a Ratio

2.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7694

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5557

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.363

Family

Rb-rich Multi-Component

Matrix Element

Rb · 0.333

Related Tasks

Related computation task IDs (5)

aaadbzcs aaadoemd aaadvvbc aaaeqezo aaafbblm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-987178

Reference Citation

The crystal structure and related material properties of RbMnAs were obtained from the Materials Project database (MP-ID: mp-987178, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20833700
_cell_length_b   4.20833700
_cell_length_c   11.08987300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbMnAs
_chemical_formula_sum   'Rb2 Mn2 As2'
_cell_volume   196.40276321
_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  0.00000000  0.50000000  0.29441300  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.70558700  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.00000000  1.0
  As  As4  1  0.50000000  0.00000000  0.11880500  1.0
  As  As5  1  0.00000000  0.50000000  0.88119500  1.0

Get direct link