Ba3Lu2ReO9

High-Entropy Materials HEA

MP-ID: mp-3294534 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ba3Lu2ReO9

MP-ID

mp-3294534

Elements

Sites

Density

8.1455

g/cm³

Volume

445.28

Å³

Cell a

5.9414

Cell b

8.4124

Cell c

10.2900

α Angle

65.87

β Angle

73.22

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
21.12	4.2062	3.8	(0,2,1)
21.15	4.2004	7.5	(1,0,2)
30.07	2.9722	100.0	(1,2,0)
30.07	2.9722	33.3	(1,-2,-2)
30.08	2.9707	33.6	(2,0,1)
30.09	2.9696	33.2	(0,0,3)
43.01	2.1031	18.3	(0,4,2)
43.07	2.1002	36.7	(2,0,4)
48.40	1.8806	1.4	(1,-4,0)
48.44	1.8790	1.7	(2,-2,3)
53.38	1.7165	6.7	(2,4,3)
53.38	1.7165	6.7	(2,-4,-1)
53.38	1.7163	13.2	(0,4,-1)
53.41	1.7154	20.3	(3,2,4)
53.41	1.7154	6.8	(3,-2,-1)
53.43	1.7150	19.7	(1,-2,4)
53.43	1.7150	6.6	(1,-2,-5)
62.50	1.4861	11.4	(2,4,0)
62.50	1.4861	11.4	(2,4,6)
62.53	1.4854	5.9	(4,0,2)
62.56	1.4848	5.5	(0,0,6)
70.85	1.3299	2.9	(1,6,2)
70.85	1.3299	8.6	(1,-6,-1)
70.94	1.3285	11.7	(3,-2,5)

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Energy Properties

Formation Energy/atom

-3.10411

eV/atom

Energy/atom

-20.55890

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5589

eV/atom

Volume/atom

14.84

Å³

c/a Ratio

1.7319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

58.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1282

smaller = more stable mixing

VEC

3.533

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)

aaahflow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294534

Reference Citation

The crystal structure and related material properties of Ba3Lu2ReO9 were obtained from the Materials Project database (MP-ID: mp-3294534, 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_Ba3Lu2ReO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94143180
_cell_length_b   8.41240145
_cell_length_c   10.28999471
_cell_angle_alpha   65.87265848
_cell_angle_beta   73.21988440
_cell_angle_gamma   89.99999591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Lu2ReO9
_chemical_formula_sum   'Ba6 Lu4 Re2 O18'
_cell_volume   445.27704669
_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
  Ba  Ba0  1  0.50000000  0.26362284  1.00000000  1.0
  Ba  Ba1  1  0.83886704  0.58118937  0.32226393  1.0
  Ba  Ba2  1  0.16113296  0.90345529  0.67773607  1.0
  Ba  Ba3  1  0.50000000  0.73637716  0.00000000  1.0
  Ba  Ba4  1  0.83886704  0.09654471  0.32226393  1.0
  Ba  Ba5  1  0.16113296  0.41881063  0.67773607  1.0
  Lu  Lu6  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu7  1  0.33039864  0.33039864  0.33920272  1.0
  Lu  Lu8  1  0.66960136  0.66960136  0.66079728  1.0
  Lu  Lu9  1  0.00000000  0.50000000  0.00000000  1.0
  Re  Re10  1  0.33391720  0.83391720  0.33216360  1.0
  Re  Re11  1  0.66608280  0.16608280  0.66783540  1.0
  O  O12  1  0.00000000  0.24637326  1.00000000  1.0
  O  O13  1  0.33108418  0.59941988  0.33782965  1.0
  O  O14  1  0.66891582  0.93725253  0.66217035  1.0
  O  O15  1  0.16276802  0.41159766  0.17680668  1.0
  O  O16  1  0.49164256  0.75869249  0.48261402  1.0
  O  O17  1  0.82019132  0.08900661  0.82198478  1.0
  O  O18  1  0.33957270  0.58840234  0.82319332  1.0
  O  O19  1  0.64217610  0.91099339  0.17801522  1.0
  O  O20  1  0.97425858  0.24130751  0.51738598  1.0
  O  O21  1  1.00000000  0.75362674  0.00000000  1.0
  O  O22  1  0.33108418  0.06274747  0.33782965  1.0
  O  O23  1  0.66891582  0.40058012  0.66217035  1.0
  O  O24  1  0.83723198  0.58840234  0.82319332  1.0
  O  O25  1  0.17980868  0.91099339  0.17801522  1.0
  O  O26  1  0.50835744  0.24130751  0.51738598  1.0
  O  O27  1  0.66042730  0.41159766  0.17680668  1.0
  O  O28  1  0.02574142  0.75869249  0.48261402  1.0
  O  O29  1  0.35782390  0.08900661  0.82198478  1.0

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