HoTm3(Lu3Ru2)2

高熵材料 HEA

MP-ID: mp-3293828 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

HoTm3(Lu3Ru2)2

MP-ID

mp-3293828

Elements

Sites

Density

10.4945

g/cm³

Volume

336.37

Å³

Cell a

6.1643

Cell b

7.1859

Cell c

8.2538

α Angle

97.03

β Angle

111.86

γ Angle

89.94

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	7.5937	1.3	(0,0,1)
15.51	5.7143	3.8	(1,0,0)
15.52	5.7092	3.4	(1,0,-1)
20.39	4.3559	14.6	(1,1,0)
20.42	4.3488	13.8	(1,-1,-1)
25.00	3.5618	8.8	(0,2,0)
26.20	3.4012	3.5	(0,2,-1)
27.07	3.2934	9.9	(1,1,1)
27.12	3.2884	10.1	(1,-1,-2)
28.87	3.0930	43.5	(1,2,-1)
28.89	3.0904	43.5	(1,-2,0)
28.97	3.0821	6.5	(2,0,-1)
29.06	3.0731	38.8	(0,2,1)
30.20	2.9592	13.4	(1,2,0)
30.24	2.9555	13.1	(1,-2,-1)
31.31	2.8571	2.8	(2,0,0)
31.34	2.8546	2.6	(2,0,-2)
31.62	2.8300	85.5	(2,1,-1)
31.65	2.8274	84.9	(2,-1,-1)
32.12	2.7869	73.2	(0,2,-2)
32.22	2.7784	46.9	(1,2,-2)
32.23	2.7776	47.7	(1,-2,1)
32.85	2.7260	100.0	(1,0,2)
32.89	2.7233	99.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.44809

eV/atom

Energy/atom

-33.90679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.9068

eV/atom

Volume/atom

24.03

Å³

c/a Ratio

1.3390

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0089

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

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

0.4248

smaller = more stable mixing

VEC

6.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkns

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293828

Reference Citation

The crystal structure and related material properties of HoTm3(Lu3Ru2)2 were obtained from the Materials Project database (MP-ID: mp-3293828, 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_HoTm3(Lu3Ru2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16427151
_cell_length_b   7.18591539
_cell_length_c   8.25376550
_cell_angle_alpha   97.03304370
_cell_angle_beta   111.86256221
_cell_angle_gamma   89.93539246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTm3(Lu3Ru2)2
_chemical_formula_sum   'Ho1 Tm3 Lu6 Ru4'
_cell_volume   336.36786113
_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
  Ho  Ho0  1  0.52184624  0.08530895  0.81208152  1.0
  Tm  Tm1  1  0.47857942  0.91430537  0.18793555  1.0
  Tm  Tm2  1  0.70891230  0.41486110  0.18760692  1.0
  Tm  Tm3  1  0.29079324  0.58516047  0.81311734  1.0
  Lu  Lu4  1  0.29642749  0.31694248  0.43247889  1.0
  Lu  Lu5  1  0.70385929  0.68356193  0.56696612  1.0
  Lu  Lu6  1  0.86380037  0.18342489  0.56660557  1.0
  Lu  Lu7  1  0.13633842  0.81590634  0.43252862  1.0
  Lu  Lu8  1  0.08128598  0.25015461  0.00025048  1.0
  Lu  Lu9  1  0.91897024  0.74978799  0.00035321  1.0
  Ru  Ru10  1  0.32232731  0.57736505  0.22226806  1.0
  Ru  Ru11  1  0.67843124  0.42375677  0.77709864  1.0
  Ru  Ru12  1  0.09764439  0.92168783  0.77680036  1.0
  Ru  Ru13  1  0.90078407  0.07777822  0.22390772  1.0

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