CaNd5Cd23Sb

High-Entropy Materials HEA

MP-ID: mp-3294319 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

CaNd5Cd23Sb

MP-ID

mp-3294319

Elements

Sites

Density

8.0777

g/cm³

Volume

713.02

Å³

Cell a

10.0524

Cell b

10.0523

Cell c

9.9800

α Angle

60.24

β Angle

60.24

γ Angle

59.52

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
10.81	8.1873	2.5	(1,1,1)
10.81	8.1873	2.5	(1,0,0)
10.81	8.1873	5.0	(0,1,0)
12.54	7.0570	6.6	(1,0,1)
12.54	7.0569	6.6	(0,1,1)
17.77	4.9900	1.2	(1,1,2)
17.77	4.9900	1.2	(1,-1,0)
24.88	3.5794	1.5	(2,2,0)
25.24	3.5285	1.2	(2,0,2)
25.24	3.5285	1.2	(0,2,2)
27.95	3.1923	3.7	(3,2,1)
27.95	3.1922	3.7	(2,3,1)
27.95	3.1922	3.7	(2,1,-1)
27.95	3.1922	3.7	(1,2,-1)
28.20	3.1649	8.2	(3,1,2)
28.20	3.1649	8.2	(1,3,2)
28.20	3.1649	8.2	(1,-1,2)
28.20	3.1649	8.2	(1,-1,-2)
28.28	3.1560	2.9	(2,1,3)
28.28	3.1560	2.9	(2,-1,1)
28.28	3.1560	2.9	(1,2,3)
28.28	3.1560	2.9	(1,-2,-1)
30.74	2.9085	5.7	(3,3,2)
30.74	2.9085	5.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.37199

eV/atom

Energy/atom

-21.78030

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7803

eV/atom

Volume/atom

23.77

Å³

c/a Ratio

0.9928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.767

Element Family

4d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7291

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0616

J/mol·K

Ω Parameter

0.2319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2451

smaller = more stable mixing

VEC

9.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5259

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294319

Reference Citation

The crystal structure and related material properties of CaNd5Cd23Sb were obtained from the Materials Project database (MP-ID: mp-3294319, 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…

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Raw CIF Data

# generated using pymatgen
data_CaNd5Cd23Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05237266
_cell_length_b   10.05229560
_cell_length_c   9.98004356
_cell_angle_alpha   60.23723107
_cell_angle_beta   60.23708312
_cell_angle_gamma   59.52468159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd5Cd23Sb
_chemical_formula_sum   'Ca1 Nd5 Cd23 Sb1'
_cell_volume   713.02279513
_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  0.78645543  0.78646574  0.21353794  1.0
  Nd  Nd1  1  0.21900335  0.78123164  0.21877227  1.0
  Nd  Nd2  1  0.78121699  0.21901905  0.21877648  1.0
  Nd  Nd3  1  0.21615139  0.21616068  0.78384239  1.0
  Nd  Nd4  1  0.78121226  0.21902445  0.78098062  1.0
  Nd  Nd5  1  0.21901325  0.78122397  0.78098182  1.0
  Cd  Cd6  1  0.83620912  0.83621775  0.49192555  1.0
  Cd  Cd7  1  0.83225737  0.49529283  0.83622752  1.0
  Cd  Cd8  1  0.49530228  0.83224874  0.83623010  1.0
  Cd  Cd9  1  0.83621320  0.83621691  0.83564798  1.0
  Cd  Cd10  1  0.16377086  0.16377262  0.50470868  1.0
  Cd  Cd11  1  0.16434902  0.50807319  0.16378958  1.0
  Cd  Cd12  1  0.50808326  0.16435243  0.16378584  1.0
  Cd  Cd13  1  0.16377246  0.16377425  0.16774449  1.0
  Cd  Cd14  1  0.62589454  0.62589879  0.13050534  1.0
  Cd  Cd15  1  0.62204139  0.12690066  0.62552879  1.0
  Cd  Cd16  1  0.12692406  0.62203127  0.62552048  1.0
  Cd  Cd17  1  0.62589467  0.62588990  0.61770645  1.0
  Cd  Cd18  1  0.37447237  0.37446521  0.87310392  1.0
  Cd  Cd19  1  0.38229794  0.86949173  0.37409882  1.0
  Cd  Cd20  1  0.86948991  0.38228824  0.37410797  1.0
  Cd  Cd21  1  0.37447427  0.37446696  0.37796052  1.0
  Cd  Cd22  1  0.99922498  0.99921975  0.50077208  1.0
  Cd  Cd23  1  0.49893136  0.00053411  0.50108005  1.0
  Cd  Cd24  1  0.00054329  0.49892417  0.50106994  1.0
  Cd  Cd25  1  0.49922223  0.49922212  0.00078966  1.0
  Cd  Cd26  1  0.00054118  0.49892025  0.99946888  1.0
  Cd  Cd27  1  0.49892873  0.00054353  0.99945900  1.0
  Cd  Cd28  1  0.49822187  0.49823870  0.50175963  1.0
  Sb  Sb29  1  0.99988798  0.99989135  0.00011620  1.0

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