Pr6Mg2Cd21P

高熵材料 HEA

MP-ID: mp-3295333 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr6Mg2Cd21P

MP-ID

mp-3295333

Elements

Sites

Density

7.7265

g/cm³

Volume

706.13

Å³

Cell a

9.9965

Cell b

9.9907

Cell c

9.9907

α Angle

60.15

β Angle

59.98

γ Angle

59.98

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
10.83	8.1658	2.3	(0,1,0)
10.85	8.1567	1.1	(1,1,1)
10.85	8.1566	1.1	(1,0,0)
12.51	7.0746	10.5	(1,1,0)
12.55	7.0543	16.7	(0,1,1)
17.71	5.0067	2.0	(0,1,-1)
17.75	4.9983	2.2	(2,1,1)
20.84	4.2631	1.5	(2,1,0)
21.77	4.0829	2.4	(0,2,0)
21.79	4.0783	1.4	(2,2,2)
21.79	4.0783	1.4	(2,0,0)
27.50	3.2430	1.4	(3,2,2)
27.50	3.2430	1.4	(3,1,1)
27.51	3.2425	2.9	(1,3,1)
27.51	3.2425	2.9	(1,0,-2)
28.19	3.1660	2.3	(1,2,-1)
28.23	3.1617	1.4	(3,2,1)
28.23	3.1617	1.4	(3,1,2)
28.27	3.1566	2.7	(1,3,2)
28.27	3.1566	2.7	(1,-1,-2)
30.96	2.8884	4.3	(1,3,0)
30.96	2.8884	4.3	(1,0,3)
30.96	2.8884	8.6	(1,1,-2)
31.00	2.8852	9.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.42802

eV/atom

Energy/atom

-20.96032

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9603

eV/atom

Volume/atom

23.54

Å³

c/a Ratio

0.9994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

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 · 0.700

Element Family

4d-TM

Solute Fraction

0.300

Interstitial Fraction

0.033

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1955

J/mol·K

Ω Parameter

0.7355

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2571

smaller = more stable mixing

VEC

9.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.138

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6243

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295333

Reference Citation

The crystal structure and related material properties of Pr6Mg2Cd21P were obtained from the Materials Project database (MP-ID: mp-3295333, 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_Pr6Mg2Cd21P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99653032
_cell_length_b   9.99068433
_cell_length_c   9.99068329
_cell_angle_alpha   60.15074629
_cell_angle_beta   59.98023851
_cell_angle_gamma   59.98023356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6Mg2Cd21P
_chemical_formula_sum   'Pr6 Mg2 Cd21 P1'
_cell_volume   706.13372566
_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  0.79344472  0.79540286  0.20459614  1.0
  Pr  Pr1  1  0.20655528  0.79540386  0.20459714  1.0
  Pr  Pr2  1  0.79373939  0.20626061  0.20626061  1.0
  Pr  Pr3  1  0.20655528  0.20459714  0.79540386  1.0
  Pr  Pr4  1  0.79344472  0.20459614  0.79540286  1.0
  Pr  Pr5  1  0.20626061  0.79373939  0.79373939  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd8  1  0.83194069  0.82905441  0.50706421  1.0
  Cd  Cd9  1  0.83194069  0.50706421  0.82905441  1.0
  Cd  Cd10  1  0.50843111  0.83027633  0.83027633  1.0
  Cd  Cd11  1  0.83101623  0.83027533  0.83027533  1.0
  Cd  Cd12  1  0.16805931  0.17094559  0.49293579  1.0
  Cd  Cd13  1  0.16805931  0.49293579  0.17094559  1.0
  Cd  Cd14  1  0.49156889  0.16972367  0.16972367  1.0
  Cd  Cd15  1  0.16898377  0.16972467  0.16972467  1.0
  Cd  Cd16  1  0.62242223  0.62070886  0.13444768  1.0
  Cd  Cd17  1  0.62242223  0.13444768  0.62070886  1.0
  Cd  Cd18  1  0.13435059  0.62046420  0.62046420  1.0
  Cd  Cd19  1  0.62472000  0.62046420  0.62046420  1.0
  Cd  Cd20  1  0.37757777  0.37929114  0.86555232  1.0
  Cd  Cd21  1  0.37757777  0.86555232  0.37929114  1.0
  Cd  Cd22  1  0.86564941  0.37953580  0.37953580  1.0
  Cd  Cd23  1  0.37528000  0.37953580  0.37953580  1.0
  Cd  Cd24  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.50000000  0.00000000  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
  P  P29  1  0.00000000  0.00000000  0.00000000  1.0

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