Pr5(RhO6)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295903 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr5(RhO6)2

MP-ID

mp-3295903

Elements

Sites

Density

6.4888

g/cm³

Volume

282.10

Å³

Cell a

7.0883

Cell b

7.0883

Cell c

7.5964

α Angle

74.54

β Angle

74.54

γ Angle

50.67

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
12.19	7.2585	3.9	(0,0,1)
14.47	6.1215	1.4	(1,1,0)
15.95	5.5564	4.8	(1,1,1)
16.31	5.4357	1.9	(1,0,0)
19.07	4.6531	5.8	(1,0,1)
21.57	4.1189	4.1	(1,1,-1)
21.67	4.1009	7.9	(1,0,-1)
24.53	3.6292	5.1	(0,0,2)
24.55	3.6261	5.7	(1,1,2)
26.18	3.4044	6.3	(2,1,1)
26.32	3.3861	96.2	(2,1,0)
27.71	3.2193	100.0	(1,0,2)
28.10	3.1754	1.4	(2,2,1)
29.18	3.0607	14.6	(2,2,0)
29.45	3.0332	15.6	(1,-1,0)
31.38	2.8508	10.6	(1,0,-2)
31.41	2.8478	5.6	(2,1,2)
31.41	2.8478	5.6	(1,2,2)
31.78	2.8159	3.3	(2,1,-1)
31.98	2.7987	17.3	(1,-1,1)
32.17	2.7825	31.1	(1,1,-2)
32.22	2.7782	30.4	(2,2,2)
32.96	2.7179	18.3	(2,0,0)
33.66	2.6624	11.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.74912

eV/atom

Energy/atom

-16.79978

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7998

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

1.0717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010640

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

0.8785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3041

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0065

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7997

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295903

Reference Citation

The crystal structure and related material properties of Pr5(RhO6)2 were obtained from the Materials Project database (MP-ID: mp-3295903, 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_Pr5(RhO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08827683
_cell_length_b   7.08827689
_cell_length_c   7.59641350
_cell_angle_alpha   74.53869332
_cell_angle_beta   74.53869216
_cell_angle_gamma   50.67147289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5(RhO6)2
_chemical_formula_sum   'Pr5 Rh2 O12'
_cell_volume   282.09768273
_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  0.30609993  0.30609993  0.35701670  1.0
  Pr  Pr1  1  0.69390007  0.69390007  0.64298330  1.0
  Pr  Pr2  1  0.69272591  0.69272591  0.16580860  1.0
  Pr  Pr3  1  0.30727409  0.30727409  0.83419140  1.0
  Pr  Pr4  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh5  1  0.75463908  0.24536092  1.00000000  1.0
  Rh  Rh6  1  0.24536092  0.75463908  0.00000000  1.0
  O  O7  1  0.09521133  0.59710675  0.57721180  1.0
  O  O8  1  0.99933504  0.99933504  0.17153637  1.0
  O  O9  1  0.40289325  0.90478867  0.42278820  1.0
  O  O10  1  0.50050527  0.50050527  0.17324956  1.0
  O  O11  1  0.10085875  0.58134182  0.07847848  1.0
  O  O12  1  0.90478867  0.40289325  0.42278820  1.0
  O  O13  1  0.00066496  0.00066496  0.82846363  1.0
  O  O14  1  0.59710675  0.09521033  0.57721180  1.0
  O  O15  1  0.49949473  0.49949473  0.82675044  1.0
  O  O16  1  0.58134182  0.10085875  0.07847848  1.0
  O  O17  1  0.41865818  0.89914125  0.92152152  1.0
  O  O18  1  0.89914125  0.41865818  0.92152152  1.0

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