Pr5Mn2O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296987 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr5Mn2O12

MP-ID

mp-3296987

Elements

Sites

Density

6.1368

g/cm³

Volume

272.32

Å³

Cell a

7.0114

Cell b

7.0114

Cell c

7.6038

α Angle

74.52

β Angle

74.52

γ Angle

49.66

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
14.56	6.0818	9.2	(1,1,0)
16.73	5.3002	2.2	(1,0,0)
19.42	4.5703	5.6	(1,0,1)
21.99	4.0428	7.4	(1,0,-1)
24.50	3.6338	1.4	(0,0,2)
24.57	3.6237	1.5	(1,1,2)
26.54	3.3588	7.3	(2,1,1)
26.69	3.3395	96.2	(2,1,0)
27.93	3.1940	100.0	(1,0,2)
29.37	3.0409	6.9	(2,2,0)
30.36	2.9443	22.3	(1,-1,0)
31.59	2.8325	10.6	(1,0,-2)
31.70	2.8230	10.4	(2,1,2)
32.09	2.7890	2.8	(2,1,-1)
32.20	2.7801	24.1	(1,1,-2)
32.36	2.7667	23.5	(2,2,2)
32.82	2.7289	8.0	(1,-1,1)
33.82	2.6501	4.6	(0,2,0)
33.82	2.6501	4.6	(2,0,0)
34.51	2.5993	5.0	(2,0,1)
37.59	2.3930	3.6	(2,0,-1)
38.84	2.3185	4.1	(1,0,3)
39.39	2.2876	6.1	(1,-1,2)
39.43	2.2851	6.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-3.08616

eV/atom

Energy/atom

-16.14178

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1418

eV/atom

Volume/atom

14.33

Å³

c/a Ratio

1.0845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

54.697%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0627

smaller = more stable mixing

VEC

4.053

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaahfpff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296987

Reference Citation

The crystal structure and related material properties of Pr5Mn2O12 were obtained from the Materials Project database (MP-ID: mp-3296987, 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_Pr5Mn2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01139622
_cell_length_b   7.01139648
_cell_length_c   7.60383275
_cell_angle_alpha   74.51966690
_cell_angle_beta   74.51966751
_cell_angle_gamma   49.66103896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5Mn2O12
_chemical_formula_sum   'Pr5 Mn2 O12'
_cell_volume   272.32205277
_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  0.30970861  0.30970861  0.35476775  1.0
  Pr  Pr1  1  0.69029139  0.69029139  0.64523225  1.0
  Pr  Pr2  1  0.69311821  0.69311821  0.16325872  1.0
  Pr  Pr3  1  0.30688179  0.30688179  0.83674128  1.0
  Pr  Pr4  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn5  1  0.75825683  0.24174317  0.00000000  1.0
  Mn  Mn6  1  0.24174317  0.75825683  1.00000000  1.0
  O  O7  1  0.09495544  0.59597596  0.57939639  1.0
  O  O8  1  0.99920459  0.99920459  0.16590565  1.0
  O  O9  1  0.40402404  0.90504456  0.42060361  1.0
  O  O10  1  0.50090155  0.50090155  0.16563317  1.0
  O  O11  1  0.10378534  0.59025473  0.07455513  1.0
  O  O12  1  0.90504456  0.40402404  0.42060361  1.0
  O  O13  1  0.00079541  0.00079541  0.83409435  1.0
  O  O14  1  0.59597596  0.09495444  0.57939639  1.0
  O  O15  1  0.49909845  0.49909845  0.83436683  1.0
  O  O16  1  0.59025473  0.10378534  0.07455513  1.0
  O  O17  1  0.40974527  0.89621466  0.92544487  1.0
  O  O18  1  0.89621466  0.40974527  0.92544487  1.0

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