Sc(MnAl2)4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31081 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc(MnAl2)4

MP-ID

mp-31081

Elements

Sites

Density

4.0544

g/cm³

Volume

196.82

Å³

Cell a

5.1851

Cell b

6.6849

Cell c

6.6850

α Angle

81.33

β Angle

67.17

γ Angle

67.17

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
20.38	4.3570	96.9	(0,1,1)
20.39	4.3561	96.9	(0,1,-1)
28.65	3.1157	2.2	(1,1,2)
28.65	3.1156	2.2	(1,2,1)
28.66	3.1152	2.2	(1,0,2)
28.66	3.1151	2.2	(1,2,0)
28.66	3.1147	2.2	(1,-1,1)
28.66	3.1147	2.2	(1,1,-1)
28.66	3.1147	2.2	(1,0,-1)
28.66	3.1147	2.2	(1,-1,0)
28.98	3.0806	25.4	(0,0,2)
28.99	3.0805	25.5	(0,2,0)
32.49	2.7556	3.9	(0,1,2)
32.49	2.7555	3.9	(0,2,1)
32.50	2.7551	3.9	(0,1,-2)
32.50	2.7551	3.9	(0,2,-1)
34.60	2.5925	1.5	(2,1,1)
35.42	2.5345	16.4	(1,2,2)
35.43	2.5338	16.3	(1,-1,2)
35.43	2.5337	16.3	(1,2,-1)
35.43	2.5337	16.4	(1,-1,-1)
40.48	2.2283	64.7	(2,2,2)
40.49	2.2279	64.7	(2,0,2)
40.49	2.2278	64.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.33480

eV/atom

Energy/atom

-5.94597

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.9214

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

1.2893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3620

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.052650

μB/Å³

Elastic Properties

K_VRH

153.967

GPa

G_VRH

97.394

GPa

Young's Modulus E

241.302

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.581

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.386

Lame λ

89.038

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.3832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0670

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxpx aaadsntz aaaellwt aaaetxff aaafxaji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31081

Reference Citation

The crystal structure and related material properties of Sc(MnAl2)4 were obtained from the Materials Project database (MP-ID: mp-31081, 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…

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Raw CIF Data

# generated using pymatgen
data_Sc(MnAl2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18505917
_cell_length_b   6.68487754
_cell_length_c   6.68499882
_cell_angle_alpha   81.32977912
_cell_angle_beta   67.16638086
_cell_angle_gamma   67.16705090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(MnAl2)4
_chemical_formula_sum   'Sc1 Mn4 Al8'
_cell_volume   196.81995739
_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
  Mn  Mn1  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  -0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  -0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al5  1  0.33763195  0.66264220  0.66269857  1.0
  Al  Al6  1  -0.00001235  0.33730061  0.66274630  1.0
  Al  Al7  1  0.00001235  0.66269939  0.33725370  1.0
  Al  Al8  1  0.66236805  0.33735780  0.33730143  1.0
  Al  Al9  1  0.27651695  0.22340295  0.22338506  1.0
  Al  Al10  1  0.50001002  0.77649919  0.22349338  1.0
  Al  Al11  1  0.49998998  0.22350081  0.77650662  1.0
  Al  Al12  1  0.72348305  0.77659705  0.77661494  1.0

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