SrPa8O18

High-Entropy Materials HEA

MP-ID: mp-3292293 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrPa8O18

MP-ID

mp-3292293

Elements

Sites

Density

9.9873

g/cm³

Volume

369.76

Å³

Cell a

6.6980

Cell b

6.7102

Cell c

8.6648

α Angle

82.52

β Angle

75.21

γ Angle

80.47

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.61	8.3421	4.7	(0,0,1)
13.44	6.5894	3.1	(0,1,0)
13.81	6.4141	2.8	(1,0,0)
15.28	5.7984	2.3	(1,0,1)
16.36	5.4197	2.1	(0,1,1)
17.91	4.9534	1.8	(0,1,-1)
17.92	4.9504	1.6	(1,1,0)
18.37	4.8288	1.6	(1,1,1)
19.37	4.5830	1.4	(1,0,-1)
20.61	4.3085	1.4	(1,-1,0)
21.30	4.1710	1.1	(0,0,2)
22.25	3.9949	1.2	(1,-1,1)
22.48	3.9553	1.1	(1,0,2)
23.10	3.8500	1.1	(1,1,-1)
24.16	3.6833	1.2	(1,1,2)
28.17	3.1678	100.0	(1,0,-2)
28.19	3.1657	99.9	(0,2,1)
28.25	3.1592	99.4	(1,-1,2)
28.27	3.1569	99.3	(2,1,1)
32.69	2.7393	48.2	(1,1,3)
32.70	2.7387	48.2	(2,-1,0)
32.71	2.7381	48.2	(1,2,-1)
46.81	1.9408	33.4	(1,-2,-3)
46.89	1.9376	33.3	(0,1,-4)

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Energy Properties

Formation Energy/atom

-3.90538

eV/atom

Energy/atom

-31.22017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2202

eV/atom

Volume/atom

13.69

Å³

c/a Ratio

1.2936

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2587

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9486

smaller = more stable mixing

VEC

3.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6852

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfigr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292293

Reference Citation

The crystal structure and related material properties of SrPa8O18 were obtained from the Materials Project database (MP-ID: mp-3292293, 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_SrPa8O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69795273
_cell_length_b   6.71020813
_cell_length_c   8.66476219
_cell_angle_alpha   82.51939082
_cell_angle_beta   75.21166224
_cell_angle_gamma   80.47041386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPa8O18
_chemical_formula_sum   'Sr1 Pa8 O18'
_cell_volume   369.75647152
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.50000000  1.0
  Pa  Pa1  1  0.33412102  0.66769800  0.16736070  1.0
  Pa  Pa2  1  0.77973695  0.55510889  0.38969104  1.0
  Pa  Pa3  1  0.11060953  0.22170985  0.05751481  1.0
  Pa  Pa4  1  0.66587898  0.33230200  0.83263930  1.0
  Pa  Pa5  1  0.22026305  0.44489111  0.61030896  1.0
  Pa  Pa6  1  0.55729032  0.11082263  0.27908102  1.0
  Pa  Pa7  1  0.88939047  0.77829015  0.94248519  1.0
  Pa  Pa8  1  0.44270968  0.88917737  0.72091898  1.0
  O  O9  1  0.57901113  0.66291828  0.91457173  1.0
  O  O10  1  0.03518208  0.55947158  0.13212243  1.0
  O  O11  1  0.42098887  0.33708172  0.08542827  1.0
  O  O12  1  0.09171383  0.64778793  0.40741065  1.0
  O  O13  1  0.80743340  0.10804289  0.02730160  1.0
  O  O14  1  0.47392915  0.45088764  0.36037574  1.0
  O  O15  1  0.85608974  0.23747505  0.29315069  1.0
  O  O16  1  0.52607085  0.54911236  0.63962426  1.0
  O  O17  1  0.26893801  0.99835022  0.23581105  1.0
  O  O18  1  0.90828617  0.35221207  0.59258935  1.0
  O  O19  1  0.19256660  0.89195711  0.97269840  1.0
  O  O20  1  0.73106199  0.00164978  0.76418895  1.0
  O  O21  1  0.67732591  0.87468245  0.46764280  1.0
  O  O22  1  0.35381464  0.22907360  0.81343279  1.0
  O  O23  1  0.64618536  0.77092640  0.18656721  1.0
  O  O24  1  0.32267409  0.12531755  0.53235720  1.0
  O  O25  1  0.96481792  0.44052842  0.86787757  1.0
  O  O26  1  0.14391026  0.76252495  0.70684931  1.0

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