Tm5Lu(Si3Ru)8

高熵材料 HEA

MP-ID: mp-3293283 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tm5Lu(Si3Ru)8

MP-ID

mp-3293283

Elements

Sites

Density

6.9599

g/cm³

Volume

597.00

Å³

Cell a

10.0367

Cell b

10.0367

Cell c

8.0622

α Angle

90.00

β Angle

90.00

γ Angle

132.69

Space Group

C2/m

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
9.62	9.1933	1.7	(1,-1,0)
16.29	5.4429	16.5	(1,0,1)
16.29	5.4427	8.3	(1,0,-1)
16.29	5.4427	8.3	(0,1,-1)
19.31	4.5966	100.0	(2,-2,0)
21.29	4.1732	6.0	(2,-1,1)
21.29	4.1731	6.0	(2,-1,-1)
22.05	4.0311	1.8	(0,0,2)
22.07	4.0274	1.8	(1,1,0)
24.11	3.6918	50.9	(1,-1,2)
24.13	3.6889	25.5	(2,0,0)
24.13	3.6889	25.5	(0,2,0)
24.71	3.6029	2.6	(1,1,1)
24.71	3.6028	2.4	(1,1,-1)
25.17	3.5376	5.8	(1,0,2)
25.18	3.5374	6.2	(1,0,-2)
26.57	3.3545	6.3	(2,0,1)
26.57	3.3544	5.8	(2,0,-1)
28.73	3.1073	3.3	(2,-1,2)
28.73	3.1072	3.6	(2,-1,-2)
28.90	3.0898	3.5	(3,-2,1)
28.90	3.0898	3.5	(2,-3,-1)
28.90	3.0897	7.0	(3,-2,-1)
29.14	3.0644	10.2	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.65199

eV/atom

Energy/atom

-17.16914

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1691

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

0.8033

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

Si · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.632

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1548

J/mol·K

Ω Parameter

5.8156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2889

smaller = more stable mixing

VEC

5.974

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.670

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7075

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293283

Reference Citation

The crystal structure and related material properties of Tm5Lu(Si3Ru)8 were obtained from the Materials Project database (MP-ID: mp-3293283, 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_Tm5Lu(Si3Ru)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03671369
_cell_length_b   10.03671303
_cell_length_c   8.06218660
_cell_angle_alpha   89.99876194
_cell_angle_beta   89.99875731
_cell_angle_gamma   132.68548961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Lu(Si3Ru)8
_chemical_formula_sum   'Tm5 Lu1 Si24 Ru8'
_cell_volume   596.99985731
_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
  Tm  Tm0  1  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.50312436  0.00316622  0.75001283  1.0
  Tm  Tm2  1  0.99683378  0.49687564  0.24998717  1.0
  Tm  Tm3  1  0.49687564  0.99683378  0.24998717  1.0
  Tm  Tm4  1  0.00316622  0.50312436  0.75001283  1.0
  Lu  Lu5  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.79450689  0.20549311  0.50000000  1.0
  Si  Si7  1  0.29443534  0.70556466  1.00000000  1.0
  Si  Si8  1  0.20549311  0.79450689  0.50000000  1.0
  Si  Si9  1  0.70556466  0.29443534  0.00000000  1.0
  Si  Si10  1  0.33314476  0.33314476  0.83388395  1.0
  Si  Si11  1  0.66685524  0.66685524  0.16611605  1.0
  Si  Si12  1  0.16650767  0.16650767  0.33351771  1.0
  Si  Si13  1  0.83349233  0.83349233  0.66648229  1.0
  Si  Si14  1  0.12128813  0.88689405  0.72776014  1.0
  Si  Si15  1  0.11310595  0.87871187  0.27223986  1.0
  Si  Si16  1  0.61327576  0.37860882  0.22752281  1.0
  Si  Si17  1  0.62139118  0.38672424  0.77247719  1.0
  Si  Si18  1  0.87871187  0.11310595  0.27223986  1.0
  Si  Si19  1  0.88689405  0.12128813  0.72776014  1.0
  Si  Si20  1  0.38672424  0.62139118  0.77247719  1.0
  Si  Si21  1  0.37860882  0.61327576  0.22752281  1.0
  Si  Si22  1  0.34472667  0.11022283  0.50509486  1.0
  Si  Si23  1  0.88977717  0.65527333  0.49490514  1.0
  Si  Si24  1  0.38948639  0.15516138  0.00524112  1.0
  Si  Si25  1  0.84483862  0.61051361  0.99475888  1.0
  Si  Si26  1  0.65527333  0.88977717  0.49490514  1.0
  Si  Si27  1  0.11022283  0.34472667  0.50509486  1.0
  Si  Si28  1  0.61051361  0.84483862  0.99475888  1.0
  Si  Si29  1  0.15516138  0.38948639  0.00524112  1.0
  Ru  Ru30  1  0.66928981  0.33071019  0.50000000  1.0
  Ru  Ru31  1  0.16905455  0.83094545  0.00000000  1.0
  Ru  Ru32  1  0.33071019  0.66928981  0.50000000  1.0
  Ru  Ru33  1  0.83094545  0.16905455  1.00000000  1.0
  Ru  Ru34  1  0.12710315  0.12710315  0.62789394  1.0
  Ru  Ru35  1  0.87289685  0.87289685  0.37210606  1.0
  Ru  Ru36  1  0.37246911  0.37246911  0.12745006  1.0
  Ru  Ru37  1  0.62753089  0.62753089  0.87254994  1.0

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