SrPr2Mn3O9

高熵材料 HEA

MP-ID: mp-3293488 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

SrPr2Mn3O9

MP-ID

mp-3293488

Elements

Sites

Density

6.5310

g/cm³

Volume

344.89

Å³

Cell a

5.4900

Cell b

5.4900

Cell c

13.2135

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

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
13.40	6.6067	3.2	(0,0,0,2)
18.66	4.7545	5.3	(1,0,-1,0)
23.05	3.8591	26.4	(1,0,-1,2)
32.62	2.7450	98.4	(2,-1,-1,0)
33.02	2.7128	100.0	(1,0,-1,4)
35.41	2.5349	1.4	(2,-1,-1,2)
38.65	2.3296	1.8	(2,-1,-1,3)
40.32	2.2368	26.0	(2,0,-2,2)
40.98	2.2022	8.9	(0,0,0,6)
42.83	2.1112	1.0	(2,-1,-1,4)
45.39	1.9983	1.2	(1,0,-1,6)
47.10	1.9295	63.8	(2,0,-2,4)
52.79	1.7340	2.6	(2,1,-3,2)
52.79	1.7340	5.2	(3,-1,-2,2)
53.33	1.7178	5.6	(2,-1,-1,6)
58.21	1.5848	14.5	(3,0,-3,0)
58.21	1.5848	7.3	(3,-3,0,0)
58.47	1.5786	13.2	(2,1,-3,4)
58.47	1.5786	26.5	(3,-1,-2,4)
59.22	1.5602	18.7	(1,0,-1,8)
68.35	1.3725	5.8	(2,2,-4,0)
68.35	1.3725	11.6	(4,-2,-2,0)
69.27	1.3564	12.1	(2,0,-2,8)
69.27	1.3564	6.1	(2,-2,0,8)

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Energy Properties

Formation Energy/atom

-2.91434

eV/atom

Energy/atom

-14.36477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3648

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

2.4068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0551

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293488

Reference Citation

The crystal structure and related material properties of SrPr2Mn3O9 were obtained from the Materials Project database (MP-ID: mp-3293488, 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_SrPr2Mn3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48996338
_cell_length_b   5.48996336
_cell_length_c   13.21344607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPr2Mn3O9
_chemical_formula_sum   'Sr2 Pr4 Mn6 O18'
_cell_volume   344.89402575
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.66666700  0.33333300  0.83454971  1.0
  Pr  Pr3  1  0.33333300  0.66666700  0.16545029  1.0
  Pr  Pr4  1  0.66666700  0.33333300  0.33460832  1.0
  Pr  Pr5  1  0.33333300  0.66666700  0.66539168  1.0
  Mn  Mn6  1  0.66666700  0.33333300  0.58276734  1.0
  Mn  Mn7  1  0.00000000  0.00000000  0.25004960  1.0
  Mn  Mn8  1  0.33333300  0.66666700  0.91720176  1.0
  Mn  Mn9  1  0.66666700  0.33333300  0.08279824  1.0
  Mn  Mn10  1  0.00000000  0.00000000  0.74995040  1.0
  Mn  Mn11  1  0.33333300  0.66666700  0.41723266  1.0
  O  O12  1  0.11299391  0.33817994  0.32963115  1.0
  O  O13  1  0.77481396  0.66182006  0.67036885  1.0
  O  O14  1  0.46055325  1.00000000  0.00000000  1.0
  O  O15  1  0.22518604  0.88700609  0.32963115  1.0
  O  O16  1  0.88700609  0.22518604  0.67036885  1.0
  O  O17  1  0.53944675  0.53944675  0.00000000  1.0
  O  O18  1  0.66182006  0.77481396  0.32963115  1.0
  O  O19  1  0.33817994  0.11299391  0.67036885  1.0
  O  O20  1  1.00000000  0.46055325  0.00000000  1.0
  O  O21  1  0.77476746  0.11300731  0.17040182  1.0
  O  O22  1  0.46053175  0.46053175  0.50000000  1.0
  O  O23  1  0.11300731  0.77476746  0.82959818  1.0
  O  O24  1  0.33823985  0.22523254  0.17040182  1.0
  O  O25  1  0.00000000  0.53946825  0.50000000  1.0
  O  O26  1  0.66176015  0.88699269  0.82959818  1.0
  O  O27  1  0.88699269  0.66176015  0.17040182  1.0
  O  O28  1  0.53946825  0.00000000  0.50000000  1.0
  O  O29  1  0.22523254  0.33823985  0.82959818  1.0

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