Ca20CdGa11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292897 · Space group: P422 (#89)

Materials Project API

Basic Information

Formula

Ca20CdGa11

MP-ID

mp-3292897

Elements

Sites

Density

2.9522

g/cm³

Volume

945.47

Å³

Cell a

7.9594

Cell b

7.9594

Cell c

14.9240

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P422

Point Group

422

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.86	7.4620	13.8	(0,0,2)
19.76	4.4934	53.5	(1,1,2)
22.34	3.9797	3.5	(2,0,0)
23.85	3.7310	8.1	(0,0,4)
25.73	3.4624	1.9	(2,1,1)
28.71	3.1098	7.2	(1,1,4)
30.89	2.8948	100.0	(2,1,3)
31.80	2.8141	21.3	(2,2,0)
32.91	2.7219	63.0	(2,0,4)
34.05	2.6331	2.4	(2,2,2)
35.67	2.5170	53.7	(3,1,0)
36.11	2.4873	8.8	(0,0,6)
39.40	2.2871	18.0	(2,1,5)
39.61	2.2751	14.2	(1,1,6)
40.14	2.2467	3.5	(2,2,4)
41.34	2.1838	22.4	(3,2,1)
42.88	2.1093	3.0	(2,0,6)
43.37	2.0866	12.6	(3,1,4)
44.92	2.0178	9.5	(3,2,3)
47.28	1.9227	10.7	(4,0,2)
47.49	1.9145	10.8	(4,1,1)
48.82	1.8655	11.6	(0,0,8)
50.73	1.7997	4.9	(4,1,3)
51.34	1.7798	4.5	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.41986

eV/atom

Energy/atom

-9.38053

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-9.3805

eV/atom

Volume/atom

29.55

Å³

c/a Ratio

1.8750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.625

Element Family

Alkali-AlkEarth

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7691

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3945

J/mol·K

Ω Parameter

0.2095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3878

smaller = more stable mixing

VEC

2.656

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7001

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.625

Related Tasks

Related computation task IDs (1)

aaahfjdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292897

Reference Citation

The crystal structure and related material properties of Ca20CdGa11 were obtained from the Materials Project database (MP-ID: mp-3292897, 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_Ca20CdGa11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95942623
_cell_length_b   7.95942623
_cell_length_c   14.92402449
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca20CdGa11
_chemical_formula_sum   'Ca20 Cd1 Ga11'
_cell_volume   945.47375252
_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  0.68376181  0.16846242  0.10871259  1.0
  Ca  Ca1  1  0.17856166  0.67584575  0.60572861  1.0
  Ca  Ca2  1  0.31623819  0.83153758  0.10871259  1.0
  Ca  Ca3  1  0.82143834  0.32415425  0.60572861  1.0
  Ca  Ca4  1  0.83153758  0.68376181  0.10871259  1.0
  Ca  Ca5  1  0.32415425  0.17856166  0.60572861  1.0
  Ca  Ca6  1  0.16846242  0.31623819  0.10871259  1.0
  Ca  Ca7  1  0.67584575  0.82143834  0.60572861  1.0
  Ca  Ca8  1  0.83153758  0.31623819  0.89128741  1.0
  Ca  Ca9  1  0.32415425  0.82143834  0.39427139  1.0
  Ca  Ca10  1  0.16846242  0.68376181  0.89128741  1.0
  Ca  Ca11  1  0.67584575  0.17856166  0.39427139  1.0
  Ca  Ca12  1  0.68376181  0.83153758  0.89128741  1.0
  Ca  Ca13  1  0.17856166  0.32415425  0.39427139  1.0
  Ca  Ca14  1  0.31623819  0.16846242  0.89128741  1.0
  Ca  Ca15  1  0.82143834  0.67584575  0.39427139  1.0
  Ca  Ca16  1  0.50000000  0.50000000  0.75024739  1.0
  Ca  Ca17  1  0.00000000  0.00000000  0.25839327  1.0
  Ca  Ca18  1  0.00000000  0.00000000  0.74160673  1.0
  Ca  Ca19  1  0.50000000  0.50000000  0.24975261  1.0
  Cd  Cd20  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga21  1  0.60921724  0.11059487  0.74917731  1.0
  Ga  Ga22  1  0.11059487  0.60921724  0.25082269  1.0
  Ga  Ga23  1  0.88940513  0.39078276  0.25082269  1.0
  Ga  Ga24  1  0.39078276  0.88940513  0.74917731  1.0
  Ga  Ga25  1  0.88940513  0.60921724  0.74917731  1.0
  Ga  Ga26  1  0.39078276  0.11059487  0.25082269  1.0
  Ga  Ga27  1  0.11059487  0.39078276  0.74917731  1.0
  Ga  Ga28  1  0.60921724  0.88940513  0.25082269  1.0
  Ga  Ga29  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga30  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga31  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link