Sc2MnC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-999256 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Sc2MnC

MP-ID

mp-999256

Elements

Sites

Density

5.0280

g/cm³

Volume

51.80

Å³

Cell a

4.1843

Cell b

4.1843

Cell c

4.1843

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
26.08	3.4165	14.4	(1,1,1)
30.21	2.9588	12.0	(1,1,0)
43.24	2.0922	100.0	(2,1,1)
51.20	1.7842	6.7	(2,2,1)
53.65	1.7083	3.1	(2,2,2)
62.81	1.4794	14.5	(2,2,0)
69.20	1.3576	2.6	(3,1,1)
71.27	1.3232	3.7	(3,2,1)
79.32	1.2079	27.7	(3,1,0)
85.21	1.1388	1.9	(3,3,3)

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Energy Properties

Formation Energy/atom

0.73599

eV/atom

Energy/atom

-11.12090

eV/atom

Energy above Hull

1.1695

eV/atom

Uncorrected Energy

-6.9393

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0007

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4940

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-75.396

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqff aaadwlrb aaadycmd aaaetsyl aaafisom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999256

Reference Citation

The crystal structure and related material properties of Sc2MnC were obtained from the Materials Project database (MP-ID: mp-999256, 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_Sc2MnC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18433690
_cell_length_b   4.18433690
_cell_length_c   4.18433690
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnC
_chemical_formula_sum   'Sc2 Mn1 C1'
_cell_volume   51.80419584
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  C  C3  1  0.75000000  0.75000000  0.75000000  1.0

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