Tb6GaNiRu

高熵材料 HEA

MP-ID: mp-3295978 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb6GaNiRu

MP-ID

mp-3295978

Elements

Sites

Density

8.8126

g/cm³

Volume

445.83

Å³

Cell a

8.3455

Cell b

8.3455

Cell c

8.3455

α Angle

105.93

β Angle

109.76

γ Angle

112.80

Space Group

Immm

Point Group

mmm

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
13.02	6.8017	9.0	(0,1,0)
13.30	6.6568	9.5	(1,0,0)
22.16	4.0115	2.5	(0,1,1)
25.66	3.4720	2.1	(0,0,2)
25.66	3.4720	2.1	(2,-2,0)
26.20	3.4008	29.2	(0,2,0)
26.78	3.3284	10.8	(2,0,0)
28.20	3.1640	15.9	(1,-1,-2)
28.20	3.1640	15.9	(2,-2,-1)
28.33	3.1502	1.9	(1,-2,-1)
29.28	3.0500	12.2	(1,-1,2)
29.28	3.0500	12.2	(2,-2,1)
29.54	3.0244	13.0	(2,-1,1)
30.36	2.9439	1.8	(1,2,-1)
30.49	2.9318	40.5	(2,1,-1)
32.26	2.7752	30.7	(1,1,1)
32.26	2.7752	92.0	(3,-1,-1)
34.04	2.6339	1.2	(1,0,-3)
34.36	2.6102	32.3	(0,2,1)
34.36	2.6102	32.3	(2,0,-3)
34.61	2.5915	100.0	(1,0,2)
35.27	2.5450	20.9	(2,0,1)
35.27	2.5450	62.6	(3,-1,0)
35.44	2.5325	2.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.42499

eV/atom

Energy/atom

-26.67028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6703

eV/atom

Volume/atom

24.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0710

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

7.8731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4226

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295978

Reference Citation

The crystal structure and related material properties of Tb6GaNiRu were obtained from the Materials Project database (MP-ID: mp-3295978, 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_Tb6GaNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34552756
_cell_length_b   8.34552789
_cell_length_c   8.34552816
_cell_angle_alpha   105.92675510
_cell_angle_beta   109.75800120
_cell_angle_gamma   112.80172557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6GaNiRu
_chemical_formula_sum   'Tb12 Ga2 Ni2 Ru2'
_cell_volume   445.83429026
_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  0.69294033  0.25825042  0.95119075  1.0
  Tb  Tb1  1  0.30705967  0.74174958  0.04880925  1.0
  Tb  Tb2  1  0.69294033  0.74174958  0.43469091  1.0
  Tb  Tb3  1  0.30705967  0.25825042  0.56530909  1.0
  Tb  Tb4  1  0.81328171  0.14199396  0.32871225  1.0
  Tb  Tb5  1  0.81328171  0.48456946  0.67128775  1.0
  Tb  Tb6  1  0.18671829  0.85800604  0.67128775  1.0
  Tb  Tb7  1  0.18671829  0.51543054  0.32871225  1.0
  Tb  Tb8  1  0.59858671  0.77812478  0.82046193  1.0
  Tb  Tb9  1  0.95766285  0.77812478  0.17953807  1.0
  Tb  Tb10  1  0.04233715  0.22187522  0.82046193  1.0
  Tb  Tb11  1  0.40141329  0.22187522  0.17953807  1.0
  Ga  Ga12  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga13  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni14  1  1.00000000  0.11504366  0.11504366  1.0
  Ni  Ni15  1  0.00000000  0.88495634  0.88495634  1.0
  Ru  Ru16  1  0.82892540  0.50000000  0.32892540  1.0
  Ru  Ru17  1  0.17107460  0.50000000  0.67107460  1.0

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