Pr6MgCd22As

高熵材料 HEA

MP-ID: mp-3295301 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pr6MgCd22As

MP-ID

mp-3295301

Elements

Sites

Density

7.9984

g/cm³

Volume

709.55

Å³

Cell a

10.0115

Cell b

10.0115

Cell c

10.0115

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

Stability

Yes

Packing Fraction

0.7405

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
12.50	7.0792	8.2	(1,1,0)
20.81	4.2689	1.5	(1,1,-1)
27.46	3.2482	1.1	(2,0,-1)
28.19	3.1659	4.3	(2,1,-1)
30.94	2.8901	20.3	(3,1,0)
32.87	2.7248	68.7	(3,0,0)
35.88	2.5029	20.0	(2,0,-2)
35.88	2.5029	100.0	(2,-2,0)
37.58	2.3932	5.3	(3,1,-1)
37.58	2.3932	5.3	(1,3,-1)
38.14	2.3597	13.5	(3,0,-1)
40.29	2.2386	9.7	(3,2,-1)
41.84	2.1591	8.6	(4,1,0)
41.84	2.1591	6.1	(1,4,0)
42.35	2.1345	4.1	(2,2,-2)
42.35	2.1345	3.0	(4,2,0)
45.77	1.9826	5.1	(3,0,-2)
49.45	1.8433	1.2	(1,0,-4)
49.45	1.8433	4.4	(4,0,-1)
51.65	1.7698	8.5	(4,4,0)
52.93	1.7297	3.3	(5,2,0)
55.04	1.6686	11.8	(3,0,-3)
55.04	1.6686	3.6	(3,5,0)
56.27	1.6349	10.4	(4,1,-2)

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Energy Properties

Formation Energy/atom

-0.42623

eV/atom

Energy/atom

-21.67990

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6799

eV/atom

Volume/atom

23.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.000

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

2.6869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2526

smaller = more stable mixing

VEC

9.567

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295301

Reference Citation

The crystal structure and related material properties of Pr6MgCd22As were obtained from the Materials Project database (MP-ID: mp-3295301, 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

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Raw CIF Data

# generated using pymatgen
data_Pr6MgCd22As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01150734
_cell_length_b   10.01150709
_cell_length_c   10.01150786
_cell_angle_alpha   60.00000387
_cell_angle_beta   60.00000472
_cell_angle_gamma   60.00000601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6MgCd22As
_chemical_formula_sum   'Pr6 Mg1 Cd22 As1'
_cell_volume   709.55076400
_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  0.79075457  0.79075457  0.20924543  1.0
  Pr  Pr1  1  0.20924543  0.79075457  0.20924543  1.0
  Pr  Pr2  1  0.79075457  0.20924543  0.20924543  1.0
  Pr  Pr3  1  0.20924543  0.20924543  0.79075457  1.0
  Pr  Pr4  1  0.79075457  0.20924543  0.79075457  1.0
  Pr  Pr5  1  0.20924543  0.79075457  0.79075457  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd7  1  0.83093381  0.83093381  0.50719756  1.0
  Cd  Cd8  1  0.83093381  0.50719756  0.83093381  1.0
  Cd  Cd9  1  0.50719756  0.83093381  0.83093381  1.0
  Cd  Cd10  1  0.83093381  0.83093381  0.83093381  1.0
  Cd  Cd11  1  0.16906619  0.16906619  0.49280244  1.0
  Cd  Cd12  1  0.16906619  0.49280244  0.16906619  1.0
  Cd  Cd13  1  0.49280244  0.16906619  0.16906619  1.0
  Cd  Cd14  1  0.16906619  0.16906619  0.16906619  1.0
  Cd  Cd15  1  0.62219535  0.62219535  0.13341196  1.0
  Cd  Cd16  1  0.62219535  0.13341196  0.62219535  1.0
  Cd  Cd17  1  0.13341196  0.62219535  0.62219535  1.0
  Cd  Cd18  1  0.62219535  0.62219535  0.62219535  1.0
  Cd  Cd19  1  0.37780465  0.37780465  0.86658804  1.0
  Cd  Cd20  1  0.37780465  0.86658804  0.37780465  1.0
  Cd  Cd21  1  0.86658804  0.37780465  0.37780465  1.0
  Cd  Cd22  1  0.37780465  0.37780465  0.37780465  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  As  As29  1  0.00000000  0.00000000  0.00000000  1.0

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