Tm5(ReO6)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10094 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tm5(ReO6)2

MP-ID

mp-10094

Elements

Sites

Density

9.7982

g/cm³

Volume

238.80

Å³

Cell a

6.7006

Cell b

6.7006

Cell c

7.3870

α Angle

73.73

β Angle

73.73

γ Angle

49.19

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
12.60	7.0275	10.2	(0,0,1)
16.56	5.3541	11.9	(1,1,1)
22.70	3.9180	13.3	(1,1,-1)
23.09	3.8518	2.8	(1,0,-1)
25.27	3.5246	11.2	(1,1,2)
25.35	3.5138	7.1	(0,0,2)
27.74	3.2162	1.3	(2,1,1)
28.09	3.1763	48.5	(1,2,0)
28.09	3.1763	48.5	(2,1,0)
29.00	3.0794	100.0	(1,0,2)
29.50	3.0282	2.8	(2,2,1)
30.85	2.8981	18.3	(2,2,0)
32.10	2.7886	9.3	(1,-1,0)
32.87	2.7245	3.5	(1,2,2)
32.87	2.7244	3.5	(2,1,2)
33.00	2.7145	3.9	(1,0,-2)
33.47	2.6771	36.7	(2,2,2)
33.66	2.6629	37.2	(1,1,-2)
33.78	2.6531	2.4	(2,1,-1)
34.61	2.5920	11.4	(1,-1,-1)
34.61	2.5920	11.4	(1,-1,1)
35.73	2.5129	10.4	(0,2,0)
35.73	2.5129	10.4	(2,0,0)
36.32	2.4733	7.4	(0,2,1)

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Energy Properties

Formation Energy/atom

-3.39354

eV/atom

Energy/atom

-9.00850

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7734

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.1024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004210

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

0.8785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3041

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9831

smaller = more stable mixing

VEC

6.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7997

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnhhv aaadtefs aaaeufhl aaafrwvf aaagazby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10094

Reference Citation

The crystal structure and related material properties of Tm5(ReO6)2 were obtained from the Materials Project database (MP-ID: mp-10094, 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_Tm5(ReO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70059672
_cell_length_b   6.70059772
_cell_length_c   7.38698498
_cell_angle_alpha   73.72834178
_cell_angle_beta   73.72834385
_cell_angle_gamma   49.18710622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5(ReO6)2
_chemical_formula_sum   'Tm5 Re2 O12'
_cell_volume   238.80215642
_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
  Tm  Tm0  1  0.80226979  0.80226090  0.35974556  1.0
  Tm  Tm1  1  0.19773950  0.19772973  0.64025482  1.0
  Tm  Tm2  1  0.18548115  0.18548585  0.17789801  1.0
  Tm  Tm3  1  0.81451512  0.81451791  0.82210197  1.0
  Tm  Tm4  1  0.49997465  0.50002539  0.49999999  1.0
  Re  Re5  1  0.28569378  0.71430627  -0.00000000  1.0
  Re  Re6  1  0.71432015  0.28567962  0.00000004  1.0
  O  O7  1  0.41256411  0.92229867  0.91278545  1.0
  O  O8  1  0.07770121  0.58743614  0.08721429  1.0
  O  O9  1  0.58743567  0.07765906  0.08721480  1.0
  O  O10  1  0.92234103  0.41256416  0.91278523  1.0
  O  O11  1  0.59875398  0.09422172  0.57231392  1.0
  O  O12  1  0.90577816  0.40124618  0.42768613  1.0
  O  O13  1  0.40124786  0.90576888  0.42769722  1.0
  O  O14  1  0.00084841  0.00081866  0.81839151  1.0
  O  O15  1  0.99918131  0.99915166  0.18160846  1.0
  O  O16  1  0.49765834  0.49773559  0.79093620  1.0
  O  O17  1  0.50226448  0.50234167  0.20906372  1.0
  O  O18  1  0.09423129  0.59875193  0.57230268  1.0

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