Sc2MnSn

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999207 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Sc2MnSn

MP-ID

mp-999207

Elements

Sites

Density

5.7039

g/cm³

Volume

76.73

Å³

Cell a

4.7697

Cell b

4.7697

Cell c

4.7697

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 13)

2θ	d (Å)	I	hkl
22.83	3.8944	19.3	(1,1,1)
26.43	3.3727	7.3	(1,1,0)
37.72	2.3849	100.0	(2,1,1)
44.55	2.0338	11.3	(2,2,1)
46.65	1.9472	2.4	(2,2,2)
54.41	1.6863	16.6	(2,2,0)
59.76	1.5475	5.1	(3,2,2)
61.48	1.5083	3.5	(3,2,1)
68.10	1.3769	33.1	(3,3,2)
72.86	1.2982	4.1	(3,2,0)
80.56	1.1924	10.3	(4,2,2)
85.09	1.1402	4.5	(4,3,2)
86.59	1.1242	2.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.22699

eV/atom

Energy/atom

-15.78362

eV/atom

Energy above Hull

0.3131

eV/atom

Uncorrected Energy

-6.6375

eV/atom

Volume/atom

19.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013040

μB/Å³

Elastic Properties

K_VRH

72.919

GPa

G_VRH

23.849

GPa

Young's Modulus E

64.514

GPa

Poisson Ratio ν

0.353

Pugh Ratio K/G

3.058

Vickers Hardness Est.

0.459

GPa

Ductility

Brittle

Anisotropy

8.079

Lame λ

57.020

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

8.0790

Homogeneous Poisson ν

0.3530

Debye Temperature

255.7

Sound Velocity

2,299.8

m/s

Homogeneity

0.3530

Related Tasks

Related computation task IDs (5)

aaacitbh aaaddtxj aaadutpr aaaetssy aaafisnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999207

Reference Citation

The crystal structure and related material properties of Sc2MnSn were obtained from the Materials Project database (MP-ID: mp-999207, 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_Sc2MnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76969828
_cell_length_b   4.76969828
_cell_length_c   4.76969828
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnSn
_chemical_formula_sum   'Sc2 Mn1 Sn1'
_cell_volume   76.72867972
_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
  Sn  Sn3  1  0.75000000  0.75000000  0.75000000  1.0

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