Tb3ReO7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31102 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb3ReO7

MP-ID

mp-31102

Elements

Sites

Density

8.7268

g/cm³

Volume

294.93

Å³

Cell a

6.4823

Cell b

6.4823

Cell c

7.4654

α Angle

90.00

β Angle

90.00

γ Angle

109.92

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
14.53	6.0945	2.5	(1,0,0)
16.70	5.3074	1.0	(1,-1,0)
18.80	4.7211	1.7	(1,0,1)
26.77	3.3308	5.7	(1,1,1)
29.25	3.0532	100.0	(1,-1,2)
29.31	3.0472	97.7	(2,0,0)
30.43	2.9378	3.7	(2,-1,1)
31.72	2.8213	6.6	(2,0,1)
33.78	2.6537	25.1	(2,-2,0)
34.02	2.6356	46.6	(1,1,2)
41.81	2.1607	1.4	(3,-1,0)
43.61	2.0755	3.9	(3,-1,1)
43.76	2.0687	2.2	(1,1,3)
44.60	2.0315	2.1	(3,0,0)
46.09	1.9692	4.2	(3,-2,1)
46.24	1.9634	2.1	(2,-1,3)
47.15	1.9274	2.3	(2,0,3)
48.69	1.8700	52.7	(3,-1,2)
48.79	1.8664	17.0	(0,0,4)
48.95	1.8609	9.9	(2,2,0)
50.55	1.8057	3.3	(2,2,1)
52.08	1.7561	1.3	(3,1,0)
53.61	1.7094	6.3	(3,1,1)
56.40	1.6315	1.3	(3,-1,3)

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Energy Properties

Formation Energy/atom

-3.34409

eV/atom

Energy/atom

-8.88931

eV/atom

Energy above Hull

0.0473

eV/atom

Uncorrected Energy

-8.4521

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.1517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2258

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0504

smaller = more stable mixing

VEC

5.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnlkw aaadrfko aaadzccn aaaeskry aaafbord

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31102

Reference Citation

The crystal structure and related material properties of Tb3ReO7 were obtained from the Materials Project database (MP-ID: mp-31102, 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_Tb3ReO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48227996
_cell_length_b   6.48227996
_cell_length_c   7.46541000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.91978827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3ReO7
_chemical_formula_sum   'Tb6 Re2 O14'
_cell_volume   294.92789974
_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
  Tb  Tb0  1  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb2  1  0.44510800  0.98050100  0.75000000  1.0
  Tb  Tb3  1  0.55489200  0.01949900  0.25000000  1.0
  Tb  Tb4  1  0.98050100  0.44510800  0.75000000  1.0
  Tb  Tb5  1  0.01949900  0.55489200  0.25000000  1.0
  Re  Re6  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.61222800  0.34523500  0.75000000  1.0
  O  O9  1  0.38777200  0.65476500  0.25000000  1.0
  O  O10  1  0.34523500  0.61222800  0.75000000  1.0
  O  O11  1  0.65476500  0.38777200  0.25000000  1.0
  O  O12  1  0.32313200  0.06958800  0.02892700  1.0
  O  O13  1  0.67686800  0.93041200  0.52892700  1.0
  O  O14  1  0.06958800  0.32313200  0.47107300  1.0
  O  O15  1  0.93041200  0.67686800  0.97107300  1.0
  O  O16  1  0.95017700  0.95017700  0.25000000  1.0
  O  O17  1  0.04982300  0.04982300  0.75000000  1.0
  O  O18  1  0.06958800  0.32313200  0.02892700  1.0
  O  O19  1  0.93041200  0.67686800  0.52892700  1.0
  O  O20  1  0.32313200  0.06958800  0.47107300  1.0
  O  O21  1  0.67686800  0.93041200  0.97107300  1.0

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