Ca(MnC)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201551 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ca(MnC)2

MP-ID

mp-3201551

Elements

Sites

Density

4.6270

g/cm³

Volume

62.44

Å³

Cell a

5.8022

Cell b

5.8022

Cell c

5.8022

α Angle

145.48

β Angle

145.48

γ Angle

49.62

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.83	5.2667	100.0	(1,1,-1)
27.25	3.2727	17.1	(1,0,0)
34.05	2.6334	51.1	(2,2,-2)
36.55	2.4583	16.8	(1,2,-1)
36.55	2.4583	16.8	(1,2,-2)
36.92	2.4346	5.1	(0,0,1)
36.92	2.4346	5.1	(1,-1,0)
40.83	2.2099	65.8	(1,1,-2)
40.83	2.2099	65.8	(2,0,-1)
50.81	1.7970	3.3	(2,3,-2)
50.81	1.7970	1.1	(3,2,-2)
51.09	1.7877	15.6	(2,2,-3)
51.09	1.7877	5.2	(3,1,-2)
52.10	1.7556	2.0	(3,3,-3)
53.21	1.7216	39.2	(1,-1,1)
56.21	1.6364	13.3	(2,0,0)
60.79	1.5236	1.8	(1,0,1)
60.79	1.5236	1.8	(2,-1,0)
64.69	1.4410	28.1	(3,1,-1)
65.56	1.4240	19.1	(3,3,-4)
65.56	1.4240	19.1	(4,2,-3)
66.28	1.4102	4.3	(2,1,0)
66.28	1.4102	4.3	(3,0,-1)
71.68	1.3167	5.8	(4,4,-4)

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Energy Properties

Formation Energy/atom

-0.13206

eV/atom

Energy/atom

-11.39194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3919

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0228

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.3527

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6135

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.400

Related Tasks

Related computation task IDs (1)

aaahaeap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201551

Reference Citation

The crystal structure and related material properties of Ca(MnC)2 were obtained from the Materials Project database (MP-ID: mp-3201551, 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_Ca(MnC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80222071
_cell_length_b   5.80222074
_cell_length_c   5.80222099
_cell_angle_alpha   145.48039476
_cell_angle_beta   145.48039706
_cell_angle_gamma   49.61919359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MnC)2
_chemical_formula_sum   'Ca1 Mn2 C2'
_cell_volume   62.43643937
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.74999900  0.25000000  0.49999900  1.0
  Mn  Mn2  1  0.25000000  0.74999900  0.49999900  1.0
  C  C3  1  0.34260113  0.34260113  0.00000000  1.0
  C  C4  1  0.65739887  0.65739887  1.00000000  1.0

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