Pr6Cd22SiAu

高熵材料 HEA

MP-ID: mp-3295503 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr6Cd22SiAu

MP-ID

mp-3295503

Elements

Sites

Density

8.3446

g/cm³

Volume

705.15

Å³

Cell a

9.9810

Cell b

9.9971

Cell c

9.9810

α Angle

59.95

β Angle

60.28

γ Angle

59.95

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
10.84	8.1646	5.2	(1,0,0)
12.51	7.0785	9.5	(1,1,0)
17.77	4.9904	2.8	(2,1,1)
25.16	3.5392	1.3	(2,2,0)
27.44	3.2509	2.1	(2,0,-1)
27.53	3.2401	1.1	(3,1,1)
27.55	3.2374	3.2	(3,2,2)
28.22	3.1622	1.2	(2,3,1)
28.22	3.1618	4.6	(3,2,1)
28.33	3.1506	1.9	(3,1,2)
30.95	2.8895	10.7	(3,1,0)
31.00	2.8843	11.3	(3,3,2)
31.06	2.8797	2.6	(3,0,1)
31.08	2.8771	3.1	(3,2,3)
32.86	2.7253	11.9	(3,2,0)
32.90	2.7226	16.9	(3,3,1)
32.91	2.7215	11.4	(0,0,3)
32.91	2.7215	11.4	(3,0,0)
32.97	2.7167	16.6	(3,3,3)
33.06	2.7099	6.6	(3,0,2)
33.06	2.7094	8.0	(3,1,3)
35.83	2.5060	33.1	(2,0,-2)
35.93	2.4993	33.1	(2,4,2)
35.99	2.4952	33.3	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.36966

eV/atom

Energy/atom

-22.97273

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9727

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.033

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

1.8259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2870

smaller = more stable mixing

VEC

9.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295503

Reference Citation

The crystal structure and related material properties of Pr6Cd22SiAu were obtained from the Materials Project database (MP-ID: mp-3295503, 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_Pr6Cd22SiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98101675
_cell_length_b   9.99708151
_cell_length_c   9.98101767
_cell_angle_alpha   59.94674149
_cell_angle_beta   60.28417066
_cell_angle_gamma   59.94674092
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6Cd22SiAu
_chemical_formula_sum   'Pr6 Cd22 Si1 Au1'
_cell_volume   705.14799935
_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
  Pr  Pr0  1  0.79016870  0.79077920  0.20983130  1.0
  Pr  Pr1  1  0.21204346  0.78795654  0.21204346  1.0
  Pr  Pr2  1  0.79016870  0.20922080  0.20983130  1.0
  Pr  Pr3  1  0.20983130  0.20922080  0.79016870  1.0
  Pr  Pr4  1  0.78795654  0.21204346  0.78795654  1.0
  Pr  Pr5  1  0.20983130  0.79077920  0.79016870  1.0
  Cd  Cd6  1  0.83079061  0.83675571  0.49569697  1.0
  Cd  Cd7  1  0.83378847  0.49700999  0.83378847  1.0
  Cd  Cd8  1  0.49569697  0.83675571  0.83079061  1.0
  Cd  Cd9  1  0.83378847  0.83541308  0.83378847  1.0
  Cd  Cd10  1  0.16920939  0.16324429  0.50430303  1.0
  Cd  Cd11  1  0.16621153  0.50299001  0.16621153  1.0
  Cd  Cd12  1  0.50430303  0.16324429  0.16920939  1.0
  Cd  Cd13  1  0.16621153  0.16458692  0.16621153  1.0
  Cd  Cd14  1  0.62406537  0.62272113  0.13049138  1.0
  Cd  Cd15  1  0.61959009  0.13030717  0.61959009  1.0
  Cd  Cd16  1  0.13049138  0.62272113  0.62406537  1.0
  Cd  Cd17  1  0.61959009  0.63051065  0.61959009  1.0
  Cd  Cd18  1  0.37593463  0.37727887  0.86950862  1.0
  Cd  Cd19  1  0.38040991  0.86969283  0.38040991  1.0
  Cd  Cd20  1  0.86950862  0.37727887  0.37593463  1.0
  Cd  Cd21  1  0.38040991  0.36948935  0.38040991  1.0
  Cd  Cd22  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd23  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd26  1  0.50000000  0.00000000  0.00000000  1.0
  Cd  Cd27  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si28  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au29  1  0.50000000  0.00000000  0.50000000  1.0

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