In6ReO12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-991201 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

In6ReO12

MP-ID

mp-991201

Elements

Sites

Density

5.8883

g/cm³

Volume

300.93

Å³

Cell a

5.5800

Cell b

7.8913

Cell c

7.8913

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-1

Point Group

-1

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
12.95	6.8341	2.4	(0,1,-1,0)
20.55	4.3223	18.2	(1,1,-2,0)
20.55	4.3223	4.7	(1,0,-1,1)
22.53	3.9457	100.0	(0,1,-1,1)
26.08	3.4171	1.1	(0,2,-2,0)
27.69	3.2216	39.4	(1,2,-3,-1)
27.69	3.2216	54.9	(1,1,-2,-2)
30.68	2.9141	47.5	(1,2,-3,0)
34.73	2.5831	59.2	(0,3,-3,-1)
38.40	2.3441	55.2	(1,3,-4,-1)
39.56	2.2780	10.1	(0,3,-3,0)
41.80	2.1611	5.4	(2,2,-4,0)
42.88	2.1091	36.3	(1,3,-4,0)
46.00	1.9728	10.7	(0,4,-4,-2)
46.00	1.9728	1.9	(0,2,-2,-4)
48.00	1.8954	11.4	(0,4,-4,-1)
48.00	1.8954	43.3	(2,2,-4,1)
48.97	1.8600	6.7	(1,4,-5,-2)
50.88	1.7947	15.3	(1,4,-5,-1)
51.81	1.7646	10.3	(2,3,-5,0)
53.64	1.7085	5.0	(0,4,-4,0)
54.54	1.6824	3.4	(3,2,-5,-1)
56.32	1.6337	4.8	(1,4,-5,0)
56.32	1.6337	21.0	(1,4,-5,-4)

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Energy Properties

Formation Energy/atom

-1.08481

eV/atom

Energy/atom

-5.73632

eV/atom

Energy above Hull

0.9388

eV/atom

Uncorrected Energy

-5.3024

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8815

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

1.4358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.057%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7929

smaller = more stable mixing

VEC

3.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacekhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-991201

Reference Citation

The crystal structure and related material properties of In6ReO12 were obtained from the Materials Project database (MP-ID: mp-991201, 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_In6ReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58001600
_cell_length_b   7.89133500
_cell_length_c   7.89133425
_cell_angle_alpha   119.99999896
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In6ReO12
_chemical_formula_sum   'In6 Re1 O12'
_cell_volume   300.93104943
_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
  In  In0  1  0.39689500  0.81699500  0.13976900  1.0
  In  In1  1  0.86023100  0.71966900  0.32277400  1.0
  In  In2  1  0.67722600  0.46333600  0.60310500  1.0
  In  In3  1  0.60310500  0.18300500  0.86023100  1.0
  In  In4  1  0.13976900  0.28033100  0.67722600  1.0
  In  In5  1  0.32277400  0.53666400  0.39689500  1.0
  Re  Re6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.17598200  0.82005000  0.40596800  1.0
  O  O8  1  0.59403200  0.76190000  0.58591900  1.0
  O  O9  1  0.41408100  0.41805000  0.82401800  1.0
  O  O10  1  0.82401800  0.17995000  0.59403200  1.0
  O  O11  1  0.40596800  0.23810000  0.41408100  1.0
  O  O12  1  0.58591900  0.58195000  0.17598200  1.0
  O  O13  1  0.70827600  0.85173300  0.95492500  1.0
  O  O14  1  0.10319200  0.66320100  0.70827600  1.0
  O  O15  1  0.95492500  0.18853100  0.89680800  1.0
  O  O16  1  0.29172400  0.14826700  0.04507500  1.0
  O  O17  1  0.89680800  0.33679900  0.29172400  1.0
  O  O18  1  0.04507500  0.81146900  0.10319200  1.0

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