Dy(CrGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105070 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Dy(CrGe)6

MP-ID

mp-1105070

Elements

Sites

Density

8.0279

g/cm³

Volume

188.29

Å³

Cell a

5.1109

Cell b

5.1109

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
10.63	8.3237	11.2	(0,0,0,1)
20.06	4.4262	3.7	(1,0,-1,0)
21.35	4.1618	2.5	(0,0,0,2)
22.75	3.9080	13.0	(1,0,-1,1)
29.46	3.0320	5.1	(1,0,-1,2)
32.26	2.7746	15.7	(0,0,0,3)
35.12	2.5554	100.0	(2,-1,-1,0)
36.79	2.4429	2.6	(2,-1,-1,1)
36.79	2.4429	1.3	(1,-2,1,1)
38.29	2.3509	57.9	(1,0,-1,3)
40.77	2.2131	19.8	(2,0,-2,0)
40.77	2.2131	39.6	(2,-2,0,0)
41.47	2.1777	43.4	(2,-1,-1,2)
41.47	2.1777	86.9	(1,1,-2,2)
42.26	2.1388	1.7	(2,-2,0,1)
43.49	2.0809	31.8	(0,0,0,4)
46.47	1.9540	15.0	(2,0,-2,2)
46.47	1.9540	30.0	(2,-2,0,2)
48.33	1.8832	13.2	(1,0,-1,4)
48.43	1.8797	29.5	(2,-1,-1,3)
52.92	1.7301	23.1	(2,0,-2,3)
56.07	1.6401	2.0	(3,-2,-1,1)
57.08	1.6136	11.9	(2,-1,-1,4)
59.31	1.5582	3.5	(1,0,-1,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.13923

eV/atom

Energy/atom

-15.95875

eV/atom

Energy above Hull

0.0207

eV/atom

Uncorrected Energy

-7.1372

eV/atom

Volume/atom

14.48

Å³

c/a Ratio

1.6286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002110

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

2.3751

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2348

smaller = more stable mixing

VEC

5.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.404

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejbyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105070

Reference Citation

The crystal structure and related material properties of Dy(CrGe)6 were obtained from the Materials Project database (MP-ID: mp-1105070, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Dy(CrGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11088900
_cell_length_b   5.11088814
_cell_length_c   8.32365500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(CrGe)6
_chemical_formula_sum   'Dy1 Cr6 Ge6'
_cell_volume   188.29445509
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.74952900  1.0
  Cr  Cr2  1  0.50000000  0.00000000  0.74952900  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.74952900  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.25047100  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.25047100  1.0
  Cr  Cr6  1  0.00000000  0.50000000  0.25047100  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  0.65423700  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.34576300  1.0

Get direct link