Sc2In

传统材料 TRA

MP-ID: mp-31348 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc2In

MP-ID

mp-31348

Elements

Sites

Density

4.8983

g/cm³

Volume

138.81

Å³

Cell a

5.0430

Cell b

5.0430

Cell c

6.3023

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
20.33	4.3674	7.8	(1,-1,0,0)
20.33	4.3674	15.7	(1,0,-1,0)
24.80	3.5897	29.6	(1,-1,0,1)
24.80	3.5897	59.2	(1,0,-1,1)
28.32	3.1511	38.4	(0,0,0,2)
35.12	2.5554	50.0	(1,-1,0,2)
35.12	2.5554	100.0	(1,0,-1,2)
35.60	2.5215	65.0	(2,-1,-1,0)
35.60	2.5215	65.0	(1,-2,1,0)
35.60	2.5215	65.0	(1,1,-2,0)
41.35	2.1837	1.3	(2,-2,0,0)
41.35	2.1837	2.7	(2,0,-2,0)
43.88	2.0634	6.8	(2,-2,0,1)
43.88	2.0634	3.4	(2,0,-2,1)
43.88	2.0634	10.1	(2,0,-2,-1)
46.10	1.9688	39.6	(2,-1,-1,2)
46.10	1.9688	19.8	(1,1,-2,2)
48.06	1.8931	5.2	(1,-1,0,3)
48.06	1.8931	5.2	(1,0,-1,3)
48.06	1.8931	5.2	(0,1,-1,3)
50.87	1.7949	16.3	(2,-2,0,2)
50.87	1.7949	32.5	(2,0,-2,2)
55.68	1.6507	1.1	(3,-2,-1,0)
55.68	1.6507	1.1	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-0.47041

eV/atom

Energy/atom

-15.59560

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5956

eV/atom

Volume/atom

23.13

Å³

c/a Ratio

1.2497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9141

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Sc · 0.667

Related Tasks

Related computation task IDs (5)

aaadmqjl aaadslou aaaekxxe aaaeqzma aaafbvzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31348

Reference Citation

The crystal structure and related material properties of Sc2In were obtained from the Materials Project database (MP-ID: mp-31348, 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_Sc2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04304442
_cell_length_b   5.04304377
_cell_length_c   6.30226521
_cell_angle_alpha   90.00000087
_cell_angle_beta   89.99999930
_cell_angle_gamma   120.00009398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2In
_chemical_formula_sum   'Sc4 In2'
_cell_volume   138.80733844
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc2  1  0.33333317  0.66666682  0.74998612  1.0
  Sc  Sc3  1  0.66666683  0.33333318  0.25001388  1.0
  In  In4  1  0.33333318  0.66666679  0.24998663  1.0
  In  In5  1  0.66666682  0.33333321  0.75001337  1.0

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