Tb2Tm2LuRu2

高熵材料 HEA

MP-ID: mp-3292985 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tb2Tm2LuRu2

MP-ID

mp-3292985

Elements

Sites

Density

9.8926

g/cm³

Volume

346.73

Å³

Cell a

6.2603

Cell b

7.1880

Cell c

8.3789

α Angle

96.98

β Angle

111.94

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.48	7.7054	1.7	(0,0,1)
15.28	5.8000	13.7	(1,0,0)
19.25	4.6110	1.0	(1,1,-1)
19.25	4.6110	1.0	(1,-1,0)
20.21	4.3936	28.2	(1,1,0)
24.99	3.5631	9.3	(0,2,0)
26.14	3.4085	3.1	(0,2,-1)
26.78	3.3286	16.2	(1,1,1)
28.52	3.1301	6.0	(2,0,-1)
28.75	3.1050	83.6	(1,2,-1)
28.95	3.0839	36.5	(0,2,1)
30.08	2.9714	13.6	(1,2,0)
30.08	2.9714	13.6	(1,-2,-1)
30.83	2.9000	4.9	(2,0,0)
31.21	2.8659	85.3	(2,1,-1)
31.21	2.8659	85.3	(2,-1,-1)
31.90	2.8053	73.0	(0,2,-2)
32.00	2.7965	87.5	(1,2,-2)
32.38	2.7652	100.0	(1,0,2)
32.38	2.7652	100.0	(1,0,-3)
32.76	2.7335	65.9	(2,1,-2)
33.35	2.6865	63.7	(1,-1,2)
33.94	2.6410	46.4	(2,1,0)
33.94	2.6410	46.4	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.41734

eV/atom

Energy/atom

-32.07790

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0779

eV/atom

Volume/atom

24.77

Å³

c/a Ratio

1.3384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Tb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

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

0.4591

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292985

Reference Citation

The crystal structure and related material properties of Tb2Tm2LuRu2 were obtained from the Materials Project database (MP-ID: mp-3292985, 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_Tb2Tm2LuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26027764
_cell_length_b   7.18798147
_cell_length_c   8.37892135
_cell_angle_alpha   96.97511653
_cell_angle_beta   111.93613732
_cell_angle_gamma   89.99999018
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Tm2LuRu2
_chemical_formula_sum   'Tb4 Tm4 Lu2 Ru4'
_cell_volume   346.73350266
_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  0.52223902  0.08567682  0.81039171  1.0
  Tb  Tb1  1  0.47776098  0.91432318  0.18960829  1.0
  Tb  Tb2  1  0.71184730  0.41432318  0.18960829  1.0
  Tb  Tb3  1  0.28815270  0.58567682  0.81039171  1.0
  Tm  Tm4  1  0.29633538  0.31450922  0.43138722  1.0
  Tm  Tm5  1  0.70366462  0.68549078  0.56861278  1.0
  Tm  Tm6  1  0.86494916  0.18549078  0.56861278  1.0
  Tm  Tm7  1  0.13505084  0.81450922  0.43138722  1.0
  Lu  Lu8  1  0.07858911  0.25000000  0.00000000  1.0
  Lu  Lu9  1  0.92141089  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.31971073  0.57425169  0.22163536  1.0
  Ru  Ru11  1  0.68028927  0.42574831  0.77836464  1.0
  Ru  Ru12  1  0.09807637  0.92574831  0.77836464  1.0
  Ru  Ru13  1  0.90192363  0.07425169  0.22163536  1.0

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