Ca2MnRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201834 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2MnRh3

MP-ID

mp-3201834

Elements

Sites

Density

6.8215

g/cm³

Volume

108.04

Å³

Cell a

5.2061

Cell b

5.4985

Cell c

5.4985

α Angle

60.00

β Angle

58.12

γ Angle

58.12

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.98	4.4443	47.0	(0,1,0)
21.54	4.1262	50.9	(1,0,0)
23.57	3.7741	7.2	(1,1,0)
32.57	2.7492	1.7	(0,1,-1)
34.57	2.5948	20.3	(1,0,-1)
38.50	2.3380	28.6	(1,2,0)
38.50	2.3380	57.2	(1,0,2)
39.38	2.2879	75.9	(2,2,1)
40.60	2.2222	100.0	(0,2,0)
41.09	2.1966	33.8	(2,1,0)
43.88	2.0631	26.3	(2,0,0)
48.23	1.8871	36.6	(2,2,0)
51.30	1.7811	7.6	(0,2,-1)
52.99	1.7282	1.1	(1,-1,2)
53.39	1.7161	4.5	(1,-2,0)
53.39	1.7161	9.0	(3,2,2)
55.43	1.6578	3.1	(2,0,-1)
55.70	1.6502	1.6	(3,2,1)
59.41	1.5558	2.7	(1,-2,1)
59.41	1.5558	5.3	(3,3,2)
62.72	1.4814	5.9	(2,3,0)
62.72	1.4814	11.9	(3,3,3)
63.95	1.4558	11.2	(3,3,1)
63.95	1.4558	5.6	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.45642

eV/atom

Energy/atom

-17.31786

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3179

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

1.0562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.6213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5782

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (1)

aaahaelm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201834

Reference Citation

The crystal structure and related material properties of Ca2MnRh3 were obtained from the Materials Project database (MP-ID: mp-3201834, 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

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Raw CIF Data

# generated using pymatgen
data_Ca2MnRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20610428
_cell_length_b   5.49844722
_cell_length_c   5.49844670
_cell_angle_alpha   60.00000313
_cell_angle_beta   58.12439020
_cell_angle_gamma   58.12438899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnRh3
_chemical_formula_sum   'Ca2 Mn1 Rh3'
_cell_volume   108.03526490
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.49890122  0.50036659  0.50036659  1.0
  Ca  Ca1  1  0.75109878  0.74963341  0.74963341  1.0
  Mn  Mn2  1  0.62500000  0.12500000  0.12500000  1.0
  Rh  Rh3  1  0.12500000  0.12500000  0.62500000  1.0
  Rh  Rh4  1  0.12500000  0.62500000  0.12500000  1.0
  Rh  Rh5  1  0.12500000  0.12500000  0.12500000  1.0

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