Tb2Y2ReOs7

High-Entropy Materials HEA

MP-ID: mp-3293092 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb2Y2ReOs7

MP-ID

mp-3293092

Elements

Sites

Density

15.3993

g/cm³

Volume

217.12

Å³

Cell a

5.3978

Cell b

5.2334

Cell c

8.9708

α Angle

90.01

β Angle

90.00

γ Angle

121.05

Space Group

Point Group

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
9.86	8.9708	13.2	(0,0,1)
19.19	4.6247	35.2	(1,0,0)
19.79	4.4854	33.1	(0,0,2)
19.80	4.4838	15.2	(0,1,0)
21.62	4.1107	17.5	(1,0,-1)
21.62	4.1104	3.8	(1,0,1)
22.16	4.0110	2.2	(0,1,-1)
22.17	4.0104	9.2	(0,1,1)
27.70	3.2199	3.2	(1,0,-2)
28.14	3.1708	1.7	(0,1,2)
33.19	2.6989	14.7	(2,-1,0)
34.29	2.6150	31.3	(1,1,0)
34.71	2.5845	1.6	(2,-1,1)
35.76	2.5112	50.1	(1,0,-3)
35.76	2.5110	56.9	(1,0,3)
35.76	2.5106	1.4	(1,1,-1)
35.77	2.5104	1.6	(1,1,1)
36.10	2.4880	28.1	(0,1,-3)
36.11	2.4876	24.7	(0,1,3)
38.95	2.3126	90.6	(2,-1,2)
38.95	2.3123	14.6	(2,0,0)
39.90	2.2593	81.4	(1,1,-2)
39.91	2.2590	81.6	(1,1,2)
40.21	2.2427	75.3	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.36838

eV/atom

Energy/atom

-44.23399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.2340

eV/atom

Volume/atom

18.09

Å³

c/a Ratio

1.6619

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.2456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4807

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.819

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293092

Reference Citation

The crystal structure and related material properties of Tb2Y2ReOs7 were obtained from the Materials Project database (MP-ID: mp-3293092, 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_Tb2Y2ReOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39783482
_cell_length_b   5.23338983
_cell_length_c   8.97082003
_cell_angle_alpha   90.00868093
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.04500007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Y2ReOs7
_chemical_formula_sum   'Tb2 Y2 Re1 Os7'
_cell_volume   217.11772349
_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
  Tb  Tb0  1  0.66414118  0.32828136  0.43487606  1.0
  Tb  Tb1  1  0.32940192  0.65880585  0.56349237  1.0
  Y  Y2  1  0.32941106  0.65882212  0.93590262  1.0
  Y  Y3  1  0.66446890  0.32893780  0.06570827  1.0
  Re  Re4  1  0.83868701  0.67737302  0.75032896  1.0
  Os  Os5  1  0.98835571  0.97671142  0.49902737  1.0
  Os  Os6  1  0.98870341  0.97740782  0.00097859  1.0
  Os  Os7  1  0.66829291  0.83666578  0.24970779  1.0
  Os  Os8  1  0.16837287  0.83666578  0.24970779  1.0
  Os  Os9  1  0.17920468  0.35840937  0.24971666  1.0
  Os  Os10  1  0.35150391  0.18096034  0.75027777  1.0
  Os  Os11  1  0.82945544  0.18096034  0.75027777  1.0

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