Ca2YbGa8Ag3

高熵材料 HEA

MP-ID: mp-3295722 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Ca2YbGa8Ag3

MP-ID

mp-3295722

Elements

Sites

Density

7.0398

g/cm³

Volume

267.62

Å³

Cell a

4.2987

Cell b

8.3048

Cell c

8.3048

α Angle

72.36

β Angle

75.00

γ Angle

75.00

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
11.40	7.7610	22.8	(0,0,1)
11.40	7.7610	22.8	(0,1,0)
13.95	6.3493	3.1	(0,1,1)
18.09	4.9027	2.5	(0,1,-1)
21.83	4.0717	7.7	(1,1,1)
22.88	3.8862	5.5	(0,2,1)
22.92	3.8805	5.7	(0,2,0)
26.64	3.3459	3.3	(1,2,1)
28.19	3.1653	2.3	(0,2,-1)
28.50	3.1323	7.0	(1,1,-1)
29.62	3.0161	3.5	(1,2,2)
33.63	2.6648	5.5	(0,1,3)
33.63	2.6648	5.5	(0,3,1)
34.47	2.6018	9.7	(1,2,-1)
34.67	2.5870	16.1	(0,3,0)
34.93	2.5689	100.0	(1,0,-2)
36.35	2.4713	11.3	(1,3,2)
36.55	2.4586	3.0	(0,2,3)
36.55	2.4586	3.0	(0,3,2)
36.66	2.4514	4.9	(0,2,-2)
37.35	2.4075	50.6	(1,1,-2)
39.40	2.2868	1.2	(0,3,-1)
41.29	2.1866	13.3	(1,3,3)
42.04	2.1493	38.4	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.44446

eV/atom

Energy/atom

-15.17416

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1742

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

1.9319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.3094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3362

smaller = more stable mixing

VEC

5.357

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)

aaahfnio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295722

Reference Citation

The crystal structure and related material properties of Ca2YbGa8Ag3 were obtained from the Materials Project database (MP-ID: mp-3295722, 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_Ca2YbGa8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29868111
_cell_length_b   8.30479782
_cell_length_c   8.30479863
_cell_angle_alpha   72.36310305
_cell_angle_beta   75.00071031
_cell_angle_gamma   75.00070185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YbGa8Ag3
_chemical_formula_sum   'Ca2 Yb1 Ga8 Ag3'
_cell_volume   267.62464725
_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  0.49998313  0.50001687  0.50001687  1.0
  Ca  Ca1  1  0.19812715  0.80187285  0.80187285  1.0
  Yb  Yb2  1  0.80227097  0.19772903  0.19772903  1.0
  Ga  Ga3  1  0.35918410  0.36237747  0.91925333  1.0
  Ga  Ga4  1  0.64090724  0.63374133  0.08444418  1.0
  Ga  Ga5  1  0.35918410  0.91925333  0.36237747  1.0
  Ga  Ga6  1  0.64090724  0.08444418  0.63374133  1.0
  Ga  Ga7  1  0.16313667  0.46691281  0.20681285  1.0
  Ga  Ga8  1  0.83827230  0.53012872  0.79332668  1.0
  Ga  Ga9  1  0.16313667  0.20681285  0.46691281  1.0
  Ga  Ga10  1  0.83827230  0.79332668  0.53012872  1.0
  Ag  Ag11  1  0.49762176  0.00237824  0.00237824  1.0
  Ag  Ag12  1  0.99949868  0.80601589  0.19498775  1.0
  Ag  Ag13  1  0.99949868  0.19498775  0.80601589  1.0

Get direct link