Tm5Lu5Ru3Rh

高熵材料 HEA

MP-ID: mp-3295398 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tm5Lu5Ru3Rh

MP-ID

mp-3295398

Elements

Sites

Density

10.4735

g/cm³

Volume

337.01

Å³

Cell a

6.2065

Cell b

7.1470

Cell c

8.2651

α Angle

96.94

β Angle

112.01

γ Angle

90.00

Space Group

Point Group

Crystal System

Triclinic

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
11.65	7.5976	2.2	(0,0,1)
15.42	5.7474	3.6	(1,0,0)
15.43	5.7440	2.8	(1,0,-1)
20.37	4.3600	14.0	(1,1,0)
20.38	4.3580	13.3	(1,-1,-1)
25.14	3.5430	7.3	(0,2,0)
26.33	3.3845	3.2	(0,2,-1)
27.05	3.2958	10.0	(1,1,1)
27.07	3.2937	10.0	(1,-1,-2)
28.77	3.1033	8.0	(2,0,-1)
28.95	3.0845	43.9	(1,-2,0)
28.95	3.0844	44.3	(1,2,-1)
29.17	3.0618	38.9	(0,2,1)
30.28	2.9518	12.5	(1,2,0)
30.29	2.9510	11.8	(1,-2,-1)
31.12	2.8737	4.7	(2,0,0)
31.14	2.8720	4.4	(2,0,-2)
31.47	2.8428	80.0	(2,1,-1)
31.47	2.8425	81.4	(2,-1,-1)
32.22	2.7779	74.5	(0,2,-2)
32.28	2.7731	45.0	(1,-2,1)
32.29	2.7723	48.3	(1,2,-2)
32.80	2.7303	100.0	(1,0,2)
32.82	2.7285	97.7	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.51503

eV/atom

Energy/atom

-33.83035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8304

eV/atom

Volume/atom

24.07

Å³

c/a Ratio

1.3317

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0564

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2540

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4261

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

0.4342

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9046

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295398

Reference Citation

The crystal structure and related material properties of Tm5Lu5Ru3Rh were obtained from the Materials Project database (MP-ID: mp-3295398, 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_Tm5Lu5Ru3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20650650
_cell_length_b   7.14696058
_cell_length_c   8.26514487
_cell_angle_alpha   96.94325041
_cell_angle_beta   112.00607974
_cell_angle_gamma   89.99750106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Lu5Ru3Rh
_chemical_formula_sum   'Tm5 Lu5 Ru3 Rh1'
_cell_volume   337.01093827
_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  0.52514665  0.08513109  0.81343221  1.0
  Tm  Tm1  1  0.47718396  0.91580791  0.18582603  1.0
  Tm  Tm2  1  0.71057542  0.41415438  0.18561284  1.0
  Tm  Tm3  1  0.28872973  0.58596978  0.80934466  1.0
  Tm  Tm4  1  0.28962007  0.31328604  0.43590178  1.0
  Lu  Lu5  1  0.71142059  0.68428752  0.56792548  1.0
  Lu  Lu6  1  0.85375431  0.18283680  0.56510167  1.0
  Lu  Lu7  1  0.14188747  0.81959120  0.43614294  1.0
  Lu  Lu8  1  0.08001306  0.24820569  0.99777458  1.0
  Lu  Lu9  1  0.91944652  0.75054365  0.99975232  1.0
  Ru  Ru10  1  0.67717217  0.42602581  0.78051981  1.0
  Ru  Ru11  1  0.10558993  0.92419548  0.78038291  1.0
  Ru  Ru12  1  0.89701800  0.07502510  0.21980308  1.0
  Rh  Rh13  1  0.32244212  0.57493853  0.22248168  1.0

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