Ac5NdCd23P

High-Entropy Materials HEA

MP-ID: mp-3292689 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Ac5NdCd23P

MP-ID

mp-3292689

Elements

Sites

Density

8.6052

g/cm³

Volume

751.74

Å³

Cell a

10.1851

Cell b

10.2167

Cell c

10.2167

α Angle

59.80

β Angle

60.10

γ Angle

60.10

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
12.29	7.2020	2.2	(1,1,0)
17.41	5.0926	2.0	(2,1,1)
20.44	4.3454	1.4	(2,1,0)
21.33	4.1666	9.6	(2,0,0)
24.57	3.6233	4.1	(0,2,2)
24.72	3.6010	8.0	(2,2,0)
26.90	3.3142	5.0	(2,0,-1)
26.90	3.3142	8.3	(1,3,1)
26.97	3.3056	6.9	(3,1,1)
27.56	3.2368	3.0	(1,-1,-2)
27.66	3.2248	8.3	(2,1,-1)
27.70	3.2208	2.9	(3,2,1)
30.27	2.9523	17.4	(2,-1,-1)
30.37	2.9432	22.0	(3,1,0)
32.11	2.7879	20.4	(1,-2,-2)
32.23	2.7777	55.1	(3,0,0)
32.29	2.7727	23.9	(3,2,0)
32.29	2.7727	23.9	(3,0,2)
35.14	2.5541	100.0	(2,0,-2)
35.14	2.5541	33.3	(2,2,4)
35.25	2.5463	66.0	(4,2,2)
36.75	2.4455	7.5	(2,-1,-2)
36.86	2.4386	1.7	(3,1,-1)
36.86	2.4386	5.2	(3,4,2)

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Energy Properties

Formation Energy/atom

-0.40740

eV/atom

Energy/atom

-28.54147

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5415

eV/atom

Volume/atom

25.06

Å³

c/a Ratio

1.0031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0143

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

0.033

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

0.6836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2577

smaller = more stable mixing

VEC

9.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5259

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfivx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292689

Reference Citation

The crystal structure and related material properties of Ac5NdCd23P were obtained from the Materials Project database (MP-ID: mp-3292689, 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_Ac5NdCd23P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.18514247
_cell_length_b   10.21674109
_cell_length_c   10.21674083
_cell_angle_alpha   59.79548486
_cell_angle_beta   60.10226148
_cell_angle_gamma   60.10225773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac5NdCd23P
_chemical_formula_sum   'Ac5 Nd1 Cd23 P1'
_cell_volume   751.74163619
_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
  Ac  Ac0  1  0.78960546  0.78926053  0.21039454  1.0
  Ac  Ac1  1  0.21073947  0.78926053  0.21039454  1.0
  Ac  Ac2  1  0.79352650  0.20647350  0.20647350  1.0
  Ac  Ac3  1  0.21073947  0.21039454  0.78926053  1.0
  Ac  Ac4  1  0.78960546  0.21039454  0.78926053  1.0
  Nd  Nd5  1  0.20500084  0.79499916  0.79499916  1.0
  Cd  Cd6  1  0.82831650  0.82527161  0.51809438  1.0
  Cd  Cd7  1  0.82831650  0.51809438  0.82527161  1.0
  Cd  Cd8  1  0.51171812  0.82841126  0.82841126  1.0
  Cd  Cd9  1  0.83145735  0.82841126  0.82841126  1.0
  Cd  Cd10  1  0.17158874  0.16854265  0.48828188  1.0
  Cd  Cd11  1  0.17158874  0.48828188  0.16854265  1.0
  Cd  Cd12  1  0.48190562  0.17168350  0.17168350  1.0
  Cd  Cd13  1  0.17472839  0.17168350  0.17168350  1.0
  Cd  Cd14  1  0.62498214  0.62268400  0.12735072  1.0
  Cd  Cd15  1  0.62498214  0.12735072  0.62268400  1.0
  Cd  Cd16  1  0.13367321  0.62708475  0.62708475  1.0
  Cd  Cd17  1  0.61215628  0.62708475  0.62708475  1.0
  Cd  Cd18  1  0.37291525  0.38784372  0.86632679  1.0
  Cd  Cd19  1  0.37291525  0.86632679  0.38784372  1.0
  Cd  Cd20  1  0.87264928  0.37501786  0.37501786  1.0
  Cd  Cd21  1  0.37731600  0.37501786  0.37501786  1.0
  Cd  Cd22  1  0.00164232  0.99835768  0.50139077  1.0
  Cd  Cd23  1  0.49860923  0.99835768  0.50139077  1.0
  Cd  Cd24  1  0.00071780  0.49928220  0.49928220  1.0
  Cd  Cd25  1  0.49860923  0.50139077  0.99835768  1.0
  Cd  Cd26  1  0.00164232  0.50139077  0.99835768  1.0
  Cd  Cd27  1  0.50071780  0.99928220  0.99928220  1.0
  Cd  Cd28  1  0.50307062  0.49692938  0.49692938  1.0
  P  P29  1  0.00456696  0.99543304  0.99543304  1.0

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