Tb4AlOsRu6

高熵材料 HEA

MP-ID: mp-3250849 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb4AlOsRu6

MP-ID

mp-3250849

Elements

Sites

Density

11.2905

g/cm³

Volume

214.63

Å³

Cell a

5.2020

Cell b

5.2020

Cell c

8.9389

α Angle

90.00

β Angle

90.00

γ Angle

117.46

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.90	8.9389	50.3	(0,0,0,1)
19.23	4.6157	17.9	(1,0,-1,0)
19.97	4.4464	10.1	(1,-1,0,0)
21.67	4.1012	11.0	(1,0,-1,1)
22.33	3.9811	5.0	(1,-1,0,1)
27.78	3.2108	15.5	(1,0,-1,2)
28.31	3.1522	10.7	(1,-1,0,2)
29.99	2.9796	3.3	(0,0,0,3)
33.18	2.7000	47.3	(1,1,-2,0)
34.52	2.5985	42.5	(2,-1,-1,0)
34.52	2.5985	42.5	(1,-2,1,0)
34.71	2.5847	5.9	(1,1,-2,1)
35.87	2.5033	96.2	(1,0,-1,3)
35.87	2.5033	96.2	(0,1,-1,3)
35.99	2.4952	5.2	(2,-1,-1,1)
35.99	2.4952	5.2	(1,-2,1,1)
36.29	2.4753	84.9	(1,-1,0,3)
38.97	2.3111	100.0	(1,1,-2,2)
39.03	2.3079	12.9	(2,0,-2,0)
39.03	2.3079	12.9	(0,2,-2,0)
40.14	2.2464	93.3	(2,-1,-1,2)
40.14	2.2464	93.3	(1,-2,1,2)
40.36	2.2347	39.4	(0,0,0,4)
40.36	2.2346	82.4	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.43708

eV/atom

Energy/atom

-28.53460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5346

eV/atom

Volume/atom

17.89

Å³

c/a Ratio

1.7184

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

12.3054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.722%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5093

smaller = more stable mixing

VEC

7.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.675

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250849

Reference Citation

The crystal structure and related material properties of Tb4AlOsRu6 were obtained from the Materials Project database (MP-ID: mp-3250849, 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_Tb4AlOsRu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20198985
_cell_length_b   5.20198828
_cell_length_c   8.93886956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.46486920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4AlOsRu6
_chemical_formula_sum   'Tb4 Al1 Os1 Ru6'
_cell_volume   214.62925122
_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  0.32974970  0.67025030  0.43135936  1.0
  Tb  Tb1  1  0.66589339  0.33410661  0.56463907  1.0
  Tb  Tb2  1  0.66589339  0.33410661  0.93536093  1.0
  Tb  Tb3  1  0.32974970  0.67025030  0.06864064  1.0
  Al  Al4  1  0.16492644  0.83507356  0.75000000  1.0
  Os  Os5  1  0.84747173  0.15252827  0.25000000  1.0
  Ru  Ru6  1  0.98948786  0.01051214  0.49933668  1.0
  Ru  Ru7  1  0.98948786  0.01051214  0.00066332  1.0
  Ru  Ru8  1  0.82689908  0.64170710  0.25000000  1.0
  Ru  Ru9  1  0.35829290  0.17310092  0.25000000  1.0
  Ru  Ru10  1  0.17530603  0.34315410  0.75000000  1.0
  Ru  Ru11  1  0.65684590  0.82469397  0.75000000  1.0

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