PrBi7(Ru2O11)2

High-Entropy Materials HEA

MP-ID: mp-3295044 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

PrBi7(Ru2O11)2

MP-ID

mp-3295044

Elements

Sites

Density

8.3238

g/cm³

Volume

470.81

Å³

Cell a

6.4814

Cell b

7.5235

Cell c

9.8387

α Angle

101.03

β Angle

91.05

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
9.16	9.6552	14.0	(0,0,1)
13.66	6.4803	9.5	(1,0,0)
16.33	5.4277	11.7	(1,0,-1)
18.24	4.8625	2.5	(1,1,0)
19.25	4.6099	1.3	(1,1,-1)
19.44	4.5662	3.2	(1,-1,1)
21.31	4.1699	1.2	(1,-1,-1)
22.76	3.9064	1.9	(1,0,-2)
24.09	3.6943	2.4	(1,1,-2)
24.10	3.6925	2.1	(0,2,-1)
24.10	3.6922	2.0	(0,2,0)
27.41	3.2536	2.5	(1,-1,-2)
27.46	3.2481	1.0	(0,2,-2)
27.72	3.2184	100.0	(0,0,3)
27.76	3.2134	5.7	(1,2,-1)
27.77	3.2127	5.6	(1,-2,0)
27.85	3.2033	48.2	(1,2,0)
27.85	3.2031	50.6	(1,-2,1)
28.90	3.0892	78.3	(2,0,-1)
29.24	3.0547	1.3	(2,0,1)
30.16	2.9634	1.7	(2,1,0)
30.67	2.9149	21.4	(1,2,-2)
30.68	2.9142	20.0	(1,-2,-1)
30.91	2.8927	36.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.41034

eV/atom

Energy/atom

-21.17545

eV/atom

Energy above Hull

0.0153

eV/atom

Uncorrected Energy

-21.1755

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.5180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1271

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.647

Element Family

Metalloid-Nonmetal

Solute Fraction

0.353

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9626

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0027

J/mol·K

Ω Parameter

1.5267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7048

smaller = more stable mixing

VEC

4.647

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6943

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295044

Reference Citation

The crystal structure and related material properties of PrBi7(Ru2O11)2 were obtained from the Materials Project database (MP-ID: mp-3295044, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PrBi7(Ru2O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48138135
_cell_length_b   7.52349482
_cell_length_c   9.83873402
_cell_angle_alpha   101.03418472
_cell_angle_beta   91.04925465
_cell_angle_gamma   89.99109920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBi7(Ru2O11)2
_chemical_formula_sum   'Pr1 Bi7 Ru4 O22'
_cell_volume   470.81164238
_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  0.74561099  0.37034430  0.48233962  1.0
  Bi  Bi1  1  0.24483539  0.62895700  0.51805670  1.0
  Bi  Bi2  1  0.75427704  0.87188964  0.48024969  1.0
  Bi  Bi3  1  0.24317842  0.12670133  0.51977340  1.0
  Bi  Bi4  1  0.47380059  0.95360171  0.82251236  1.0
  Bi  Bi5  1  0.52703710  0.04599065  0.17738059  1.0
  Bi  Bi6  1  0.38550641  0.45534357  0.83285231  1.0
  Bi  Bi7  1  0.61174553  0.54482385  0.16710556  1.0
  Ru  Ru8  1  0.93140950  0.70451492  0.81089892  1.0
  Ru  Ru9  1  0.07027081  0.29661203  0.18956070  1.0
  Ru  Ru10  1  0.92854841  0.20216806  0.81421003  1.0
  Ru  Ru11  1  0.07182585  0.79647223  0.18629892  1.0
  O  O12  1  0.22848974  0.72567993  0.76909185  1.0
  O  O13  1  0.77198943  0.27553414  0.23327065  1.0
  O  O14  1  0.63881074  0.66897635  0.82819347  1.0
  O  O15  1  0.36243376  0.32893779  0.16710773  1.0
  O  O16  1  0.63951452  0.24785940  0.84753036  1.0
  O  O17  1  0.36100838  0.75218600  0.14992627  1.0
  O  O18  1  0.88658954  0.16813756  0.61215060  1.0
  O  O19  1  0.11452356  0.82753574  0.38822622  1.0
  O  O20  1  0.22566037  0.15674209  0.76773403  1.0
  O  O21  1  0.77563793  0.84380953  0.23354140  1.0
  O  O22  1  0.90592125  0.64400776  0.60340108  1.0
  O  O23  1  0.10305994  0.36111662  0.39630837  1.0
  O  O24  1  0.00201055  0.54527367  0.18312395  1.0
  O  O25  1  0.00093402  0.45395970  0.81418739  1.0
  O  O26  1  0.99289063  0.77678504  0.99933034  1.0
  O  O27  1  0.00449326  0.22325173  0.00169761  1.0
  O  O28  1  0.57755294  0.60875088  0.38645679  1.0
  O  O29  1  0.42030385  0.39157767  0.61325415  1.0
  O  O30  1  0.15415729  0.05265948  0.21206059  1.0
  O  O31  1  0.84626674  0.94796744  0.79148979  1.0
  O  O32  1  0.53886488  0.09366817  0.39602435  1.0
  O  O33  1  0.46084064  0.90816500  0.60465422  1.0

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