Pr3Nd2(PtO6)2

高熵材料 HEA

MP-ID: mp-3296113 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr3Nd2(PtO6)2

MP-ID

mp-3296113

Elements

Sites

Density

7.5785

g/cm³

Volume

283.39

Å³

Cell a

7.1278

Cell b

7.1278

Cell c

7.5318

α Angle

74.53

β Angle

74.53

γ Angle

50.82

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.30	7.1958	37.8	(0,0,1)
14.40	6.1511	3.6	(1,1,0)
15.95	5.5556	31.5	(1,1,1)
16.18	5.4773	1.4	(1,0,0)
19.03	4.6639	6.8	(1,0,1)
21.60	4.1139	19.2	(1,1,-1)
21.64	4.1059	8.0	(1,0,-1)
24.70	3.6039	20.4	(1,1,2)
24.75	3.5979	19.3	(0,0,2)
26.05	3.4201	6.5	(2,1,1)
26.16	3.4062	100.0	(2,1,0)
27.82	3.2069	53.5	(0,1,2)
27.82	3.2069	53.5	(1,0,2)
27.98	3.1888	8.2	(2,2,1)
29.03	3.0755	37.6	(2,2,0)
29.20	3.0585	6.5	(1,-1,0)
31.43	2.8466	13.7	(2,1,2)
31.49	2.8407	12.7	(1,0,-2)
31.70	2.8226	1.8	(1,2,-1)
31.70	2.8226	1.8	(2,1,-1)
31.79	2.8148	41.4	(1,-1,1)
32.23	2.7778	49.2	(2,2,2)
32.32	2.7696	49.4	(1,1,-2)
32.70	2.7387	44.6	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.68609

eV/atom

Energy/atom

-19.61734

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6173

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

1.0567

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

1.8719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0048

smaller = more stable mixing

VEC

4.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296113

Reference Citation

The crystal structure and related material properties of Pr3Nd2(PtO6)2 were obtained from the Materials Project database (MP-ID: mp-3296113, 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_Pr3Nd2(PtO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12775445
_cell_length_b   7.12775490
_cell_length_c   7.53174669
_cell_angle_alpha   74.52961816
_cell_angle_beta   74.52961986
_cell_angle_gamma   50.82135110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Nd2(PtO6)2
_chemical_formula_sum   'Pr3 Nd2 Pt2 O12'
_cell_volume   283.39335654
_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  0.69578963  0.69578963  0.16410354  1.0
  Pr  Pr1  1  0.30421037  0.30421037  0.83589646  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd3  1  0.30234499  0.30234499  0.35897111  1.0
  Nd  Nd4  1  0.69765501  0.69765501  0.64102889  1.0
  Pt  Pt5  1  0.75268240  0.24731760  0.00000000  1.0
  Pt  Pt6  1  0.24731760  0.75268240  1.00000000  1.0
  O  O7  1  0.09515421  0.59832244  0.57385520  1.0
  O  O8  1  0.00012758  0.00012758  0.17170186  1.0
  O  O9  1  0.40167756  0.90484579  0.42614480  1.0
  O  O10  1  0.49976278  0.49976278  0.17495253  1.0
  O  O11  1  0.10043368  0.57526757  0.08265735  1.0
  O  O12  1  0.90484579  0.40167756  0.42614480  1.0
  O  O13  1  0.99987242  0.99987242  0.82829814  1.0
  O  O14  1  0.59832244  0.09515321  0.57385520  1.0
  O  O15  1  0.50023722  0.50023722  0.82504747  1.0
  O  O16  1  0.57526757  0.10043368  0.08265735  1.0
  O  O17  1  0.42473243  0.89956632  0.91734265  1.0
  O  O18  1  0.89956632  0.42473243  0.91734265  1.0

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