LuThGaRu2

高熵材料 HEA

MP-ID: mp-3251170 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LuThGaRu2

MP-ID

mp-3251170

Elements

Sites

Density

11.2582

g/cm³

Volume

100.13

Å³

Cell a

5.5144

Cell b

5.5144

Cell c

5.5144

α Angle

137.32

β Angle

114.48

γ Angle

81.40

Space Group

Imm2

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
18.26	4.8574	6.8	(0,1,-1)
21.25	4.1808	1.6	(1,1,-1)
24.60	3.6182	2.0	(1,0,-1)
26.77	3.3303	26.8	(0,0,1)
26.77	3.3303	26.8	(1,-1,0)
29.95	2.9838	14.7	(1,-1,1)
34.43	2.6049	100.0	(1,1,-2)
35.55	2.5253	37.9	(1,2,-2)
37.01	2.4287	51.1	(0,2,-2)
39.13	2.3020	49.8	(0,1,-2)
39.13	2.3020	16.6	(2,-1,0)
39.36	2.2893	20.4	(2,1,-2)
39.36	2.2893	20.4	(1,2,-1)
43.28	2.0904	13.6	(2,2,-2)
45.18	2.0067	31.6	(1,-1,-1)
49.12	1.8547	1.2	(1,0,-2)
51.26	1.7823	12.7	(1,-1,2)
55.16	1.6652	2.8	(0,0,2)
55.16	1.6652	2.8	(2,-2,0)
56.10	1.6395	9.7	(0,2,-3)
56.10	1.6395	9.7	(2,0,1)
56.87	1.6191	6.4	(0,3,-3)
56.87	1.6191	6.4	(3,0,0)
57.21	1.6103	8.2	(2,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.61037

eV/atom

Energy/atom

-35.37977

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3798

eV/atom

Volume/atom

20.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

32.9659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4102

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251170

Reference Citation

The crystal structure and related material properties of LuThGaRu2 were obtained from the Materials Project database (MP-ID: mp-3251170, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LuThGaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51441037
_cell_length_b   5.51441095
_cell_length_c   5.51441138
_cell_angle_alpha   137.32006884
_cell_angle_beta   114.48439645
_cell_angle_gamma   81.39639922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuThGaRu2
_chemical_formula_sum   'Lu1 Th1 Ga1 Ru2'
_cell_volume   100.13069745
_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
  Lu  Lu0  1  0.29571336  0.79571336  0.50000000  1.0
  Th  Th1  1  0.69941916  0.19941916  0.50000000  1.0
  Ga  Ga2  1  0.00775476  0.00775476  0.00000000  1.0
  Ru  Ru3  1  0.25835371  0.49855636  0.75979635  1.0
  Ru  Ru4  1  0.73875901  0.49855636  0.24020365  1.0

Get direct link