Tm2Lu3Rh2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295746 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tm2Lu3Rh2

MP-ID

mp-3295746

Elements

Sites

Density

10.4250

g/cm³

Volume

340.42

Å³

Cell a

6.2939

Cell b

7.0131

Cell c

8.3862

α Angle

96.66

β Angle

112.04

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
15.20	5.8275	4.2	(1,0,-1)
20.34	4.3671	13.6	(1,-1,-1)
25.61	3.4790	2.7	(0,2,0)
26.76	3.3313	1.0	(0,2,-1)
26.85	3.3201	8.9	(1,-1,-2)
28.36	3.1470	5.4	(2,0,-1)
29.27	3.0513	42.8	(1,-2,0)
29.46	3.0323	18.9	(0,2,1)
30.54	2.9269	12.4	(1,-2,-1)
30.68	2.9137	2.1	(2,0,-2)
30.68	2.9137	2.1	(2,0,0)
31.19	2.8673	74.3	(2,1,-1)
32.32	2.7701	100.0	(1,0,-3)
32.43	2.7606	39.1	(0,2,-2)
32.49	2.7555	43.9	(1,-2,1)
32.76	2.7340	33.3	(2,-1,0)
33.45	2.6791	26.1	(1,1,-3)
33.91	2.6434	44.3	(2,-1,-2)
34.90	2.5708	14.9	(0,0,3)
35.88	2.5025	41.7	(1,-2,-2)
36.23	2.4797	19.0	(1,-1,-3)
36.23	2.4797	19.0	(1,1,2)
36.87	2.4381	31.1	(2,0,-3)
36.90	2.4360	36.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.69900

eV/atom

Energy/atom

-33.94960

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.9496

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

1.3324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0664

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

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

0.4600

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295746

Reference Citation

The crystal structure and related material properties of Tm2Lu3Rh2 were obtained from the Materials Project database (MP-ID: mp-3295746, 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_Tm2Lu3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29391699
_cell_length_b   7.01306977
_cell_length_c   8.38619109
_cell_angle_alpha   96.65894149
_cell_angle_beta   112.04006711
_cell_angle_gamma   90.00000471
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Lu3Rh2
_chemical_formula_sum   'Tm4 Lu6 Rh4'
_cell_volume   340.41732954
_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
  Tm  Tm0  1  0.52163850  0.08273002  0.80977430  1.0
  Tm  Tm1  1  0.47836150  0.91726998  0.19022570  1.0
  Tm  Tm2  1  0.71186320  0.41726998  0.19022570  1.0
  Tm  Tm3  1  0.28813680  0.58273002  0.80977430  1.0
  Lu  Lu4  1  0.28904593  0.31483854  0.43700776  1.0
  Lu  Lu5  1  0.71095407  0.68516146  0.56299224  1.0
  Lu  Lu6  1  0.85203917  0.18516146  0.56299224  1.0
  Lu  Lu7  1  0.14796083  0.81483854  0.43700776  1.0
  Lu  Lu8  1  0.07262012  0.25000000  1.00000000  1.0
  Lu  Lu9  1  0.92737988  0.75000000  0.00000000  1.0
  Rh  Rh10  1  0.32160938  0.57150407  0.22062700  1.0
  Rh  Rh11  1  0.67839062  0.42849593  0.77937300  1.0
  Rh  Rh12  1  0.10098438  0.92849593  0.77937300  1.0
  Rh  Rh13  1  0.89901562  0.07150407  0.22062700  1.0

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