DyGeRu2C

High-Entropy Materials HEA

MP-ID: mp-3249510 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DyGeRu2C

MP-ID

mp-3249510

Elements

Sites

Density

9.6152

g/cm³

Volume

155.18

Å³

Cell a

5.8759

Cell b

5.8759

Cell c

7.2409

α Angle

90.00

β Angle

90.00

γ Angle

141.63

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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	5.5496	1.2	(1,-1,0)
24.40	3.6474	3.0	(1,0,0)
24.59	3.6205	4.1	(0,0,2)
27.38	3.2575	2.9	(1,0,1)
29.46	3.0322	17.1	(1,-1,2)
33.54	2.6716	32.5	(2,-1,0)
33.54	2.6716	32.5	(1,-2,0)
34.62	2.5911	43.7	(2,-2,1)
34.92	2.5695	100.0	(1,0,2)
35.83	2.5064	28.8	(2,-1,1)
35.83	2.5064	28.8	(1,-2,1)
40.77	2.2134	27.2	(1,-1,3)
40.98	2.2024	23.5	(2,-2,2)
42.03	2.1497	3.9	(2,-1,2)
45.04	2.0128	25.1	(1,0,3)
47.06	1.9309	33.7	(1,1,0)
49.26	1.8499	2.3	(3,-3,0)
50.41	1.8102	10.2	(0,0,4)
50.95	1.7923	4.2	(3,-3,1)
50.99	1.7910	16.4	(2,-1,3)
53.81	1.7038	1.2	(1,1,2)
53.96	1.6994	3.4	(3,-2,2)
53.96	1.6994	3.4	(2,-3,2)
55.81	1.6473	12.1	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.56906

eV/atom

Energy/atom

-21.89907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8991

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

1.2323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

3.1727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4437

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249510

Reference Citation

The crystal structure and related material properties of DyGeRu2C were obtained from the Materials Project database (MP-ID: mp-3249510, 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_DyGeRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87590975
_cell_length_b   5.87590909
_cell_length_c   7.24090338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.63017803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyGeRu2C
_chemical_formula_sum   'Dy2 Ge2 Ru4 C2'
_cell_volume   155.18477593
_cell_formula_units_Z   2
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  0.54585986  0.45414014  0.25000000  1.0
  Dy  Dy1  1  0.45414014  0.54585986  0.75000000  1.0
  Ge  Ge2  1  0.26706860  0.73293140  0.25000000  1.0
  Ge  Ge3  1  0.73293140  0.26706860  0.75000000  1.0
  Ru  Ru4  1  0.83821192  0.16178808  0.05664581  1.0
  Ru  Ru5  1  0.16178808  0.83821192  0.94335419  1.0
  Ru  Ru6  1  0.16178808  0.83821192  0.55664581  1.0
  Ru  Ru7  1  0.83821192  0.16178808  0.44335419  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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