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Ca2AgBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983598 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Ca2AgBi
MP-ID
mp-983598
Elements
3
Sites
4
Density
5.8205
g/cm³
Volume
113.26
ų
Cell a
5.4308
Å
Cell b
5.4308
Å
Cell c
5.4308
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
2θd (Å)Ihkl
20.02 4.4343 11.4 (1,1,1)
23.16 3.8402 39.6 (1,1,0)
32.99 2.7154 100.0 (2,1,1)
38.89 2.3157 7.1 (2,2,1)
40.69 2.2171 12.9 (2,2,2)
47.34 1.9201 17.9 (2,2,0)
51.89 1.7620 3.4 (3,2,2)
53.35 1.7174 18.0 (3,2,1)
58.91 1.5677 36.7 (3,3,2)
62.87 1.4781 2.7 (3,3,3)
69.20 1.3577 11.3 (4,2,2)
72.86 1.2982 2.8 (4,3,2)
74.06 1.2801 8.9 (4,3,3)
78.82 1.2144 15.8 (4,3,1)
82.33 1.1712 1.1 (4,4,3)
83.49 1.1579 5.4 (4,4,2)
88.12 1.1086 4.1 (4,4,4)
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Energy Properties

Formation Energy/atom
-0.72831
eV/atom
Energy/atom
-24.21200
eV/atom
Energy above Hull
0.0275
eV/atom
Uncorrected Energy
-3.2983
eV/atom
Volume/atom
28.32
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2069
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.295%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4885
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.871
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.490
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.500

Related Tasks

Related computation task IDs (5)
aaaddbbq aaadmged aaadwebe aaaeouqm aaafshdu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-983598
Reference Citation

The crystal structure and related material properties of Ca2AgBi were obtained from the Materials Project database (MP-ID: mp-983598, 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
Raw CIF Data 
# generated using pymatgen
data_Ca2AgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43082332
_cell_length_b   5.43082332
_cell_length_c   5.43082332
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgBi
_chemical_formula_sum   'Ca2 Ag1 Bi1'
_cell_volume   113.26142614
_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  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.25000000  0.25000000  0.25000000  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
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