Tb5Yb3(LuRu2)2

高熵材料 HEA

MP-ID: mp-3293808 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb5Yb3(LuRu2)2

MP-ID

mp-3293808

Elements

Sites

Density

9.7413

g/cm³

Volume

352.51

Å³

Cell a

6.3659

Cell b

7.1261

Cell c

8.4283

α Angle

96.39

β Angle

111.79

γ Angle

89.81

Space Group

Point Group

Crystal System

Triclinic

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
11.39	7.7708	13.3	(0,0,1)
15.00	5.9059	3.8	(1,0,0)
15.08	5.8757	3.4	(1,0,-1)
19.97	4.4451	14.4	(1,1,0)
20.11	4.4160	17.0	(1,-1,-1)
22.89	3.8854	1.1	(0,0,2)
25.17	3.5379	4.6	(0,2,0)
26.40	3.3759	6.1	(1,1,1)
26.42	3.3741	3.4	(0,2,-1)
26.59	3.3520	5.7	(1,-1,-2)
28.03	3.1829	9.5	(2,0,-1)
28.82	3.0982	36.5	(1,2,-1)
28.88	3.0916	39.8	(1,-2,0)
28.94	3.0851	37.5	(0,2,1)
29.97	2.9815	18.6	(1,2,0)
30.11	2.9678	17.0	(1,-2,-1)
30.75	2.9073	75.0	(2,1,-1)
30.85	2.8982	77.0	(2,-1,-1)
31.95	2.8012	97.5	(1,0,2)
32.13	2.7860	38.0	(1,-2,1)
32.14	2.7853	78.4	(0,2,-2)
32.14	2.7851	100.0	(1,0,-3)
32.15	2.7845	38.1	(1,2,-2)
32.37	2.7659	37.0	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.40078

eV/atom

Energy/atom

-32.08493

eV/atom

Energy above Hull

0.0015

eV/atom

Uncorrected Energy

-32.0849

eV/atom

Volume/atom

25.18

Å³

c/a Ratio

1.3240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4850

smaller = more stable mixing

VEC

8.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293808

Reference Citation

The crystal structure and related material properties of Tb5Yb3(LuRu2)2 were obtained from the Materials Project database (MP-ID: mp-3293808, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb5Yb3(LuRu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36594488
_cell_length_b   7.12604531
_cell_length_c   8.42831042
_cell_angle_alpha   96.38519584
_cell_angle_beta   111.79462890
_cell_angle_gamma   89.80749394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Yb3(LuRu2)2
_chemical_formula_sum   'Tb5 Yb3 Lu2 Ru4'
_cell_volume   352.51195893
_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  0.29790676  0.58588235  0.82171088  1.0
  Tb  Tb1  1  0.29598993  0.31602703  0.42848677  1.0
  Tb  Tb2  1  0.70679744  0.68686288  0.57069813  1.0
  Tb  Tb3  1  0.87081556  0.18740885  0.56960593  1.0
  Tb  Tb4  1  0.13635179  0.81279793  0.43000195  1.0
  Yb  Yb5  1  0.51838738  0.08547881  0.82025247  1.0
  Yb  Yb6  1  0.47758433  0.91881070  0.18340288  1.0
  Yb  Yb7  1  0.70378466  0.41519620  0.18357716  1.0
  Lu  Lu8  1  0.06277634  0.24960078  0.00098231  1.0
  Lu  Lu9  1  0.92987071  0.75017901  0.00091436  1.0
  Ru  Ru10  1  0.31506023  0.56669841  0.21093232  1.0
  Ru  Ru11  1  0.67644059  0.43032658  0.77322830  1.0
  Ru  Ru12  1  0.09789367  0.92633502  0.77861236  1.0
  Ru  Ru13  1  0.91033959  0.06839644  0.22759418  1.0

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