Y(CrGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104027 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Y(CrGe)6

MP-ID

mp-1104027

Elements

Sites

Density

7.3695

g/cm³

Volume

188.54

Å³

Cell a

5.1140

Cell b

5.1142

Cell c

8.3237

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
32.26	2.7746	15.0	(0,0,0,3)
35.09	2.5571	76.4	(1,1,-2,0)
35.09	2.5570	38.2	(2,-1,-1,0)
38.28	2.3513	17.4	(0,1,-1,3)
38.28	2.3513	34.9	(1,0,-1,3)
40.74	2.2146	22.2	(0,2,-2,0)
40.75	2.2145	22.2	(2,-2,0,0)
40.75	2.2145	22.2	(2,0,-2,0)
41.44	2.1787	100.0	(1,1,-2,2)
41.45	2.1787	50.0	(2,-1,-1,2)
43.49	2.0809	38.9	(0,0,0,4)
46.45	1.9550	33.1	(0,2,-2,2)
46.45	1.9550	33.1	(2,-2,0,2)
46.45	1.9550	33.1	(2,0,-2,2)
48.32	1.8834	12.4	(0,1,-1,4)
48.33	1.8834	24.9	(1,0,-1,4)
48.41	1.8803	8.8	(1,-2,1,3)
48.41	1.8803	8.8	(1,1,-2,3)
48.41	1.8803	8.8	(2,-1,-1,3)
52.90	1.7308	7.2	(0,2,-2,3)
52.90	1.7308	14.3	(2,0,-2,3)
57.06	1.6140	6.1	(1,1,-2,4)
57.06	1.6140	3.0	(2,-1,-1,4)
61.11	1.5165	1.3	(0,2,-2,4)

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Energy Properties

Formation Energy/atom

-0.13496

eV/atom

Energy/atom

-15.05692

eV/atom

Energy above Hull

0.0241

eV/atom

Uncorrected Energy

-7.2791

eV/atom

Volume/atom

14.50

Å³

c/a Ratio

1.6276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0186

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

5.2786

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.970%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2348

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.445

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaealtc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104027

Reference Citation

The crystal structure and related material properties of Y(CrGe)6 were obtained from the Materials Project database (MP-ID: mp-1104027, 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_Y(CrGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11400317
_cell_length_b   5.11422179
_cell_length_c   8.32366900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99859616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(CrGe)6
_chemical_formula_sum   'Y1 Cr6 Ge6'
_cell_volume   188.53506207
_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
  Y  Y0  1  0.99997800  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.49998600  0.00000000  0.25098100  1.0
  Cr  Cr2  1  0.49998700  0.49999900  0.25102800  1.0
  Cr  Cr3  1  0.99998800  0.50000100  0.25102800  1.0
  Cr  Cr4  1  0.49998600  0.00000000  0.74901900  1.0
  Cr  Cr5  1  0.49998700  0.49999900  0.74897200  1.0
  Cr  Cr6  1  0.99998800  0.50000100  0.74897200  1.0
  Ge  Ge7  1  0.33332400  0.66669300  0.00000000  1.0
  Ge  Ge8  1  0.66663100  0.33330700  0.00000000  1.0
  Ge  Ge9  1  0.33333900  0.66671700  0.50000000  1.0
  Ge  Ge10  1  0.66662300  0.33328300  0.50000000  1.0
  Ge  Ge11  1  0.99999000  0.00000000  0.34623700  1.0
  Ge  Ge12  1  0.99999000  0.00000000  0.65376300  1.0

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