Ca2DyGa8Ag3

高熵材料 HEA

MP-ID: mp-3295404 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ca2DyGa8Ag3

MP-ID

mp-3295404

Elements

Sites

Density

6.9606

g/cm³

Volume

268.15

Å³

Cell a

4.2897

Cell b

8.3439

Cell c

8.3439

α Angle

71.16

β Angle

75.10

γ Angle

75.10

Space Group

Imm2

Point Group

mm2

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
11.41	7.7524	54.7	(0,1,0)
13.75	6.4384	2.8	(0,1,1)
18.27	4.8546	4.3	(0,1,-1)
21.84	4.0698	9.7	(1,0,0)
22.65	3.9258	8.1	(0,2,1)
22.94	3.8762	6.4	(0,2,0)
26.60	3.3506	3.9	(1,0,-1)
27.71	3.2192	1.2	(0,2,2)
28.44	3.1388	2.8	(0,2,-1)
28.62	3.1188	9.6	(1,1,-1)
29.44	3.0342	4.6	(1,-1,-1)
33.40	2.6829	14.6	(0,3,1)
34.71	2.5841	19.2	(0,3,0)
34.72	2.5836	13.7	(1,2,-1)
34.87	2.5730	100.0	(1,0,-2)
34.87	2.5730	33.3	(1,1,3)
36.08	2.4893	4.0	(0,3,2)
36.08	2.4893	4.0	(0,2,3)
36.09	2.4888	15.3	(1,-1,-2)
37.04	2.4273	6.2	(0,2,-2)
37.51	2.3977	66.5	(1,1,-2)
39.68	2.2713	1.7	(0,3,-1)
40.87	2.2080	16.3	(1,-2,-2)
42.10	2.1461	31.6	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.46178

eV/atom

Energy/atom

-14.86666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8667

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

1.9451

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.3284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3228

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295404

Reference Citation

The crystal structure and related material properties of Ca2DyGa8Ag3 were obtained from the Materials Project database (MP-ID: mp-3295404, 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_Ca2DyGa8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28966842
_cell_length_b   8.34387904
_cell_length_c   8.34387837
_cell_angle_alpha   71.15681146
_cell_angle_beta   75.10462294
_cell_angle_gamma   75.10462595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2DyGa8Ag3
_chemical_formula_sum   'Ca2 Dy1 Ga8 Ag3'
_cell_volume   268.15422540
_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
  Ca  Ca0  1  0.50144110  0.49855890  0.49855890  1.0
  Ca  Ca1  1  0.80356740  0.19643260  0.19643260  1.0
  Dy  Dy2  1  0.20028136  0.79971864  0.79971864  1.0
  Ga  Ga3  1  0.64079510  0.07750128  0.64090951  1.0
  Ga  Ga4  1  0.35578466  0.92035523  0.36807545  1.0
  Ga  Ga5  1  0.64079510  0.64090951  0.07750128  1.0
  Ga  Ga6  1  0.35578466  0.36807545  0.92035523  1.0
  Ga  Ga7  1  0.83890971  0.79042967  0.53175192  1.0
  Ga  Ga8  1  0.16245458  0.20433947  0.47075138  1.0
  Ga  Ga9  1  0.83890971  0.53175192  0.79042967  1.0
  Ga  Ga10  1  0.16245458  0.47075138  0.20433947  1.0
  Ag  Ag11  1  0.50031115  0.99968885  0.99968885  1.0
  Ag  Ag12  1  0.99925645  0.80373183  0.19775627  1.0
  Ag  Ag13  1  0.99925645  0.19775627  0.80373183  1.0

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