Sc(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104953 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sc(CoGe)6

MP-ID

mp-1104953

Elements

Sites

Density

8.0726

g/cm³

Volume

171.64

Å³

Cell a

5.0437

Cell b

5.0437

Cell c

7.7906

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

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
11.36	7.7906	2.1	(0,0,0,1)
20.33	4.3680	10.6	(1,0,-1,0)
22.83	3.8953	3.8	(0,0,0,2)
23.35	3.8100	2.9	(1,0,-1,1)
30.75	2.9072	2.4	(1,0,-1,2)
34.54	2.5969	5.3	(0,0,0,3)
35.60	2.5219	18.5	(1,-2,1,0)
35.60	2.5219	37.0	(2,-1,-1,0)
40.41	2.2322	21.3	(1,0,-1,3)
41.34	2.1840	45.2	(2,0,-2,0)
42.71	2.1170	78.1	(2,-1,-1,2)
46.63	1.9477	23.4	(0,0,0,4)
47.74	1.9050	100.0	(2,0,-2,2)
50.44	1.8092	7.3	(2,-1,-1,3)
50.44	1.8092	3.6	(1,1,-2,3)
51.37	1.7788	29.2	(1,0,-1,4)
54.93	1.6715	2.7	(2,-2,0,3)
54.93	1.6715	5.4	(2,0,-2,3)
55.67	1.6510	1.3	(3,-1,-2,0)
60.02	1.5415	1.9	(2,-1,-1,4)
63.94	1.4560	3.3	(3,-3,0,0)
63.94	1.4560	6.6	(3,0,-3,0)
64.06	1.4536	3.2	(2,0,-2,4)
67.19	1.3932	5.9	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.34704

eV/atom

Energy/atom

-6.26020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2602

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

1.5446

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

1.4041

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.712%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1679

smaller = more stable mixing

VEC

6.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.170

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiwvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104953

Reference Citation

The crystal structure and related material properties of Sc(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1104953, 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(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04373900
_cell_length_b   5.04373916
_cell_length_c   7.79063700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(CoGe)6
_chemical_formula_sum   'Sc1 Co6 Ge6'
_cell_volume   171.63616425
_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
  Co  Co1  1  0.50000000  0.50000000  0.75037400  1.0
  Co  Co2  1  0.50000000  0.00000000  0.75037400  1.0
  Co  Co3  1  0.00000000  0.50000000  0.75037400  1.0
  Co  Co4  1  0.50000000  0.50000000  0.24962600  1.0
  Co  Co5  1  0.50000000  0.00000000  0.24962600  1.0
  Co  Co6  1  0.00000000  0.50000000  0.24962600  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.66015600  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.33984400  1.0

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