Sc(CrGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103749 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sc(CrGe)6

MP-ID

mp-1103749

Elements

Sites

Density

7.1691

g/cm³

Volume

183.63

Å³

Cell a

5.0529

Cell b

5.0529

Cell c

8.3047

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
10.65	8.3047	2.9	(0,0,0,1)
20.29	4.3759	8.4	(1,0,-1,0)
21.40	4.1524	1.1	(0,0,0,2)
22.97	3.8714	4.3	(1,0,-1,1)
29.66	3.0121	4.9	(1,0,-1,2)
32.34	2.7682	7.1	(0,0,0,3)
35.53	2.5264	73.0	(2,-1,-1,0)
37.20	2.4171	1.3	(2,-1,-1,1)
38.48	2.3394	29.5	(1,0,-1,3)
41.26	2.1880	41.5	(2,0,-2,0)
41.85	2.1583	93.2	(2,-1,-1,2)
43.59	2.0762	28.0	(0,0,0,4)
46.94	1.9357	100.0	(2,0,-2,2)
48.53	1.8758	39.0	(1,0,-1,4)
48.80	1.8661	14.6	(2,-1,-1,3)
53.37	1.7165	9.8	(2,0,-2,3)
57.45	1.6040	4.5	(2,-1,-1,4)
60.23	1.5365	1.9	(3,-1,-2,2)
61.58	1.5061	1.5	(2,0,-2,4)
63.81	1.4586	13.2	(3,0,-3,0)
65.77	1.4198	11.5	(3,-1,-2,3)
68.14	1.3762	20.3	(3,0,-3,2)
71.49	1.3197	2.0	(1,0,-1,6)
73.16	1.2936	21.8	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.19736

eV/atom

Energy/atom

-7.27343

eV/atom

Energy above Hull

0.0072

eV/atom

Uncorrected Energy

-7.2734

eV/atom

Volume/atom

14.13

Å³

c/a Ratio

1.6436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5651

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

5.1466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2105

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.509

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiuhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103749

Reference Citation

The crystal structure and related material properties of Sc(CrGe)6 were obtained from the Materials Project database (MP-ID: mp-1103749, 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(CrGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05287600
_cell_length_b   5.05287602
_cell_length_c   8.30472600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(CrGe)6
_chemical_formula_sum   'Sc1 Cr6 Ge6'
_cell_volume   183.62559805
_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
  Cr  Cr1  1  0.50000000  0.50000000  0.75143600  1.0
  Cr  Cr2  1  0.50000000  0.00000000  0.75143600  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.75143600  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.24856400  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.24856400  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.24856400  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.65733100  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34266900  1.0

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