Tb5Y7(OsRu)2

高熵材料 HEA

MP-ID: mp-3295861 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb5Y7(OsRu)2

MP-ID

mp-3295861

Elements

Sites

Density

7.7354

g/cm³

Volume

429.24

Å³

Cell a

6.3826

Cell b

7.3373

Cell c

9.1659

α Angle

90.01

β Angle

90.02

γ Angle

90.17

Space Group

Point Group

Crystal System

Triclinic

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
9.65	9.1659	4.5	(0,0,1)
12.06	7.3373	7.4	(0,1,0)
13.88	6.3825	9.3	(1,0,0)
15.47	5.7287	9.9	(0,1,-1)
15.47	5.7274	5.5	(0,1,1)
16.93	5.2386	1.0	(1,0,-1)
16.93	5.2370	4.2	(1,0,1)
18.40	4.8225	19.8	(1,-1,0)
18.45	4.8086	4.2	(1,1,0)
19.37	4.5829	100.0	(0,0,2)
20.81	4.2680	31.9	(1,-1,-1)
20.81	4.2677	15.9	(1,-1,1)
20.86	4.2589	33.3	(1,1,-1)
20.86	4.2575	23.1	(1,1,1)
22.88	3.8874	4.7	(0,1,-2)
22.88	3.8866	1.8	(0,1,2)
23.90	3.7232	6.1	(1,0,-2)
23.91	3.7221	2.7	(1,0,2)
24.26	3.6686	3.1	(0,2,0)
26.84	3.3223	1.5	(1,-1,-2)
26.84	3.3219	1.4	(1,-1,2)
26.87	3.3182	2.4	(1,1,-2)
28.02	3.1847	3.2	(1,-2,0)
28.09	3.1766	5.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.29656

eV/atom

Energy/atom

-28.74324

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7432

eV/atom

Volume/atom

26.83

Å³

c/a Ratio

1.4361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.438

Element Family

4d-TM

Solute Fraction

0.563

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2450

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3511

J/mol·K

Ω Parameter

1.1110

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4489

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8981

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295861

Reference Citation

The crystal structure and related material properties of Tb5Y7(OsRu)2 were obtained from the Materials Project database (MP-ID: mp-3295861, 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_Tb5Y7(OsRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38254563
_cell_length_b   7.33730192
_cell_length_c   9.16586667
_cell_angle_alpha   90.01358573
_cell_angle_beta   90.01902270
_cell_angle_gamma   90.16773348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Y7(OsRu)2
_chemical_formula_sum   'Tb5 Y7 Os2 Ru2'
_cell_volume   429.24174964
_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  0.63293491  0.04369552  0.24998926  1.0
  Tb  Tb1  1  0.36739567  0.95604269  0.75026793  1.0
  Tb  Tb2  1  0.13010976  0.45283613  0.75037730  1.0
  Tb  Tb3  1  0.86929983  0.54698903  0.24989748  1.0
  Tb  Tb4  1  0.17219700  0.17432492  0.06665410  1.0
  Y  Y5  1  0.82861577  0.82521765  0.93369361  1.0
  Y  Y6  1  0.66912433  0.32680451  0.93656032  1.0
  Y  Y7  1  0.82788262  0.82569044  0.56630083  1.0
  Y  Y8  1  0.33079144  0.67296848  0.06345922  1.0
  Y  Y9  1  0.17201345  0.17434643  0.43412215  1.0
  Y  Y10  1  0.33012470  0.67268487  0.43683956  1.0
  Y  Y11  1  0.66959633  0.32739427  0.56339762  1.0
  Os  Os12  1  0.46791506  0.38481028  0.24971191  1.0
  Os  Os13  1  0.53111313  0.61506457  0.75017210  1.0
  Ru  Ru14  1  0.97002654  0.11503076  0.75014150  1.0
  Ru  Ru15  1  0.03085845  0.88609947  0.24841510  1.0

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