Ca3Ga8Ag3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293851 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ca3Ga8Ag3

MP-ID

mp-3293851

Elements

Sites

Density

6.1357

g/cm³

Volume

271.08

Å³

Cell a

4.3014

Cell b

8.3478

Cell c

8.3478

α Angle

72.64

β Angle

75.07

γ Angle

75.07

Space Group

Immm

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
11.33	7.8131	30.0	(0,1,0)
13.90	6.3728	17.2	(0,1,1)
17.94	4.9445	35.8	(0,1,-1)
21.81	4.0756	1.8	(1,1,1)
21.81	4.0756	1.8	(1,0,0)
22.54	3.9444	19.2	(1,1,0)
22.78	3.9036	37.5	(0,2,1)
27.96	3.1913	1.3	(0,2,-1)
28.38	3.1449	17.4	(1,2,0)
33.46	2.6784	19.2	(0,3,1)
34.27	2.6164	9.8	(1,2,-1)
34.44	2.6044	21.8	(0,3,0)
34.79	2.5790	100.0	(1,3,1)
34.79	2.5790	100.0	(1,0,-2)
36.24	2.4787	14.9	(1,3,2)
36.34	2.4722	6.8	(0,2,-2)
36.40	2.4684	4.1	(0,3,2)
37.15	2.4204	83.8	(1,3,0)
39.08	2.3049	10.3	(0,3,-1)
41.16	2.1930	9.4	(1,3,3)
41.16	2.1930	9.4	(1,-2,-2)
42.01	2.1507	80.5	(2,1,1)
42.56	2.1243	52.7	(0,3,3)
42.78	2.1138	36.6	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.42739

eV/atom

Energy/atom

-13.05058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0506

eV/atom

Volume/atom

19.36

Å³

c/a Ratio

1.9407

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

0.9800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1475

J/mol·K

Ω Parameter

0.2051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.437%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3490

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8920

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293851

Reference Citation

The crystal structure and related material properties of Ca3Ga8Ag3 were obtained from the Materials Project database (MP-ID: mp-3293851, 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_Ca3Ga8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30139155
_cell_length_b   8.34784113
_cell_length_c   8.34784145
_cell_angle_alpha   72.64180851
_cell_angle_beta   75.07021492
_cell_angle_gamma   75.07021577
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ga8Ag3
_chemical_formula_sum   'Ca3 Ga8 Ag3'
_cell_volume   271.07704893
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.19697601  0.80302399  0.80302399  1.0
  Ca  Ca2  1  0.80302399  0.19697601  0.19697601  1.0
  Ga  Ga3  1  0.35939856  0.36505854  0.91614335  1.0
  Ga  Ga4  1  0.64060144  0.63494146  0.08385665  1.0
  Ga  Ga5  1  0.35939856  0.91614335  0.36505854  1.0
  Ga  Ga6  1  0.64060144  0.08385665  0.63494146  1.0
  Ga  Ga7  1  0.16210356  0.46826787  0.20752601  1.0
  Ga  Ga8  1  0.83789644  0.53173213  0.79247399  1.0
  Ga  Ga9  1  0.16210356  0.20752601  0.46826787  1.0
  Ga  Ga10  1  0.83789644  0.79247399  0.53173213  1.0
  Ag  Ag11  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag12  1  0.00000000  0.80062641  0.19937359  1.0
  Ag  Ag13  1  1.00000000  0.19937359  0.80062641  1.0

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