TmLuZn4Ru

高熵材料 HEA

MP-ID: mp-3295379 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TmLuZn4Ru

MP-ID

mp-3295379

Elements

Sites

Density

9.7239

g/cm³

Volume

241.33

Å³

Cell a

6.8396

Cell b

6.8396

Cell c

5.1590

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.34	4.8363	7.4	(1,1,0)
21.58	4.1187	7.8	(1,0,1)
25.24	3.5283	5.7	(1,1,1)
26.06	3.4198	37.3	(2,0,0)
31.38	2.8504	13.3	(2,0,1)
34.08	2.6311	77.7	(2,1,1)
34.78	2.5795	3.5	(0,0,2)
37.18	2.4182	91.0	(2,2,0)
37.26	2.4135	2.8	(1,0,2)
39.60	2.2760	100.0	(1,1,2)
41.23	2.1896	1.1	(2,2,1)
41.76	2.1629	16.0	(3,1,0)
43.39	2.0853	60.0	(3,0,1)
43.97	2.0593	28.3	(2,0,2)
53.27	1.7197	1.9	(0,0,3)
53.60	1.7099	18.6	(4,0,0)
53.65	1.7083	1.2	(3,0,2)
55.07	1.6678	1.1	(1,0,3)
55.44	1.6573	41.4	(3,1,2)
56.72	1.6231	1.1	(4,0,1)
56.82	1.6203	1.2	(1,1,3)
57.14	1.6121	1.2	(3,3,0)
58.44	1.5792	7.6	(4,1,1)
60.13	1.5387	1.5	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.45315

eV/atom

Energy/atom

-19.63428

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6343

eV/atom

Volume/atom

17.24

Å³

c/a Ratio

0.7543

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

10.8607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2926

smaller = more stable mixing

VEC

10.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295379

Reference Citation

The crystal structure and related material properties of TmLuZn4Ru were obtained from the Materials Project database (MP-ID: mp-3295379, 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_TmLuZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83954858
_cell_length_b   6.83954858
_cell_length_c   5.15895395
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLuZn4Ru
_chemical_formula_sum   'Tm2 Lu2 Zn8 Ru2'
_cell_volume   241.33289798
_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  0.00000000  0.50000000  0.76310276  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.23689724  1.0
  Lu  Lu2  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18865809  0.68865809  0.28462842  1.0
  Zn  Zn5  1  0.81134191  0.68865809  0.28462842  1.0
  Zn  Zn6  1  0.81134191  0.31134191  0.28462842  1.0
  Zn  Zn7  1  0.31134191  0.18865809  0.71537158  1.0
  Zn  Zn8  1  0.18865809  0.31134191  0.28462842  1.0
  Zn  Zn9  1  0.68865809  0.18865809  0.71537158  1.0
  Zn  Zn10  1  0.68865809  0.81134191  0.71537158  1.0
  Zn  Zn11  1  0.31134191  0.81134191  0.71537158  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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