Sm2(InCo3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-934093 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sm2(InCo3)3

MP-ID

mp-934093

Elements

Sites

Density

8.8983

g/cm³

Volume

219.38

Å³

Cell a

11.3681

Cell b

11.3681

Cell c

4.0332

α Angle

90.00

β Angle

90.00

γ Angle

155.11

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.97	5.5505	2.8	(2,-2,0)
22.04	4.0332	3.0	(0,0,1)
23.47	3.7907	1.1	(1,-1,1)
24.05	3.7003	3.3	(3,-3,0)
31.16	2.8702	100.0	(2,-1,1)
32.26	2.7752	7.5	(4,-4,0)
32.85	2.7266	22.4	(3,-3,1)
35.20	2.5495	33.7	(3,-2,1)
36.68	2.4499	29.7	(1,1,0)
37.60	2.3924	4.8	(2,0,0)
40.24	2.2413	6.4	(3,-1,0)
40.60	2.2220	61.2	(4,-3,1)
40.64	2.2202	21.5	(5,-5,0)
40.96	2.2034	29.9	(5,-4,0)
43.21	2.0939	27.8	(1,1,1)
44.01	2.0576	8.6	(2,0,1)
44.34	2.0428	25.1	(4,-2,0)
44.95	2.0166	47.5	(0,0,2)
46.35	1.9591	15.6	(3,-1,1)
46.70	1.9450	6.2	(5,-5,1)
46.99	1.9336	29.8	(5,-4,1)
48.80	1.8662	1.8	(6,-5,0)
49.64	1.8367	3.7	(5,-3,0)
54.15	1.6937	1.8	(6,-5,1)

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Energy Properties

Formation Energy/atom

-0.02543

eV/atom

Energy/atom

-5.87654

eV/atom

Energy above Hull

0.1502

eV/atom

Uncorrected Energy

-5.8765

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

0.3548

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.7561

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.053590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.643

Element Family

3d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

1.1051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2430

smaller = more stable mixing

VEC

7.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxmi aaadtedj aaadxszk aaaeuezn aaafxajm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-934093

Reference Citation

The crystal structure and related material properties of Sm2(InCo3)3 were obtained from the Materials Project database (MP-ID: mp-934093, 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_Sm2(InCo3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.36806177
_cell_length_b   11.36806177
_cell_length_c   4.03316000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.10905943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2(InCo3)3
_chemical_formula_sum   'Sm2 In3 Co9'
_cell_volume   219.37613117
_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
  Sm  Sm0  1  0.68767500  0.32523900  0.00000000  1.0
  Sm  Sm1  1  0.32523900  0.68767500  0.00000000  1.0
  In  In2  1  0.80382900  0.20809600  0.50000000  1.0
  In  In3  1  0.20809600  0.80382900  0.50000000  1.0
  In  In4  1  0.99964500  0.99964500  0.00000000  1.0
  Co  Co5  1  0.88223500  0.11952100  0.00000000  1.0
  Co  Co6  1  0.66025300  0.84464700  0.50000000  1.0
  Co  Co7  1  0.11952100  0.88223500  0.00000000  1.0
  Co  Co8  1  0.84464700  0.66025300  0.50000000  1.0
  Co  Co9  1  0.56243200  0.43978100  0.00000000  1.0
  Co  Co10  1  0.49765100  0.49765100  0.50000000  1.0
  Co  Co11  1  0.43978100  0.56243200  0.00000000  1.0
  Co  Co12  1  0.15301200  0.33845100  0.50000000  1.0
  Co  Co13  1  0.33845100  0.15301200  0.50000000  1.0

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