DyGaTc4Ge

高熵材料 HEA

MP-ID: mp-3295126 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

DyGaTc4Ge

MP-ID

mp-3295126

Elements

Sites

Density

10.1422

g/cm³

Volume

228.19

Å³

Cell a

7.2747

Cell b

7.2747

Cell c

4.3118

α Angle

90.00

β Angle

90.00

γ Angle

90.06

Space Group

Cmmm

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
17.23	5.1468	1.2	(1,-1,0)
17.25	5.1413	1.1	(1,1,0)
23.99	3.7092	21.5	(1,0,1)
24.47	3.6374	1.2	(2,0,0)
26.98	3.3052	5.2	(1,-1,1)
26.99	3.3037	3.9	(1,1,1)
27.40	3.2548	2.4	(2,-1,0)
27.43	3.2520	1.1	(2,1,0)
34.53	2.5978	94.7	(2,-1,1)
34.55	2.5963	100.0	(2,1,1)
34.86	2.5734	19.4	(2,-2,0)
34.90	2.5706	17.6	(2,2,0)
39.15	2.3012	49.4	(3,-1,0)
39.17	2.2997	50.4	(3,1,0)
40.84	2.2098	72.3	(2,-2,1)
40.87	2.2080	70.0	(2,2,1)
41.90	2.1559	98.1	(0,0,2)
42.78	2.1136	18.6	(3,0,1)
44.63	2.0302	54.0	(3,-1,1)
44.66	2.0292	53.2	(3,1,1)
44.95	2.0167	1.3	(3,2,0)
50.16	1.8187	2.9	(4,0,0)
51.80	1.7648	15.7	(4,-1,0)
51.83	1.7639	15.1	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.39162

eV/atom

Energy/atom

-23.41379

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4138

eV/atom

Volume/atom

16.30

Å³

c/a Ratio

0.5927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

13.9358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.270

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295126

Reference Citation

The crystal structure and related material properties of DyGaTc4Ge were obtained from the Materials Project database (MP-ID: mp-3295126, 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_DyGaTc4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27473146
_cell_length_b   7.27473146
_cell_length_c   4.31182289
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.06151221
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyGaTc4Ge
_chemical_formula_sum   'Dy2 Ga2 Tc8 Ge2'
_cell_volume   228.18894293
_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  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.70578888  0.70578888  0.50000000  1.0
  Ga  Ga3  1  0.29421112  0.29421112  0.50000000  1.0
  Tc  Tc4  1  0.85558865  0.39484869  0.50000000  1.0
  Tc  Tc5  1  0.89673324  0.65081065  0.00000000  1.0
  Tc  Tc6  1  0.34918935  0.10326676  0.00000000  1.0
  Tc  Tc7  1  0.60515131  0.14441135  0.50000000  1.0
  Tc  Tc8  1  0.39484869  0.85558865  0.50000000  1.0
  Tc  Tc9  1  0.10326676  0.34918935  0.00000000  1.0
  Tc  Tc10  1  0.14441135  0.60515131  0.50000000  1.0
  Tc  Tc11  1  0.65081065  0.89673324  0.00000000  1.0
  Ge  Ge12  1  0.79340866  0.20659134  0.00000000  1.0
  Ge  Ge13  1  0.20659134  0.79340866  0.00000000  1.0

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