SmTmZn4Ru

高熵材料 HEA

MP-ID: mp-3295479 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SmTmZn4Ru

MP-ID

mp-3295479

Elements

Sites

Density

9.0216

g/cm³

Volume

251.06

Å³

Cell a

6.9228

Cell b

6.9228

Cell c

5.2386

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
18.12	4.8952	11.0	(1,1,0)
21.27	4.1774	4.1	(1,0,1)
24.89	3.5767	4.7	(1,1,1)
25.74	3.4614	34.5	(2,0,0)
30.97	2.8879	16.4	(2,0,1)
33.63	2.6653	73.3	(2,1,1)
34.23	2.6193	2.7	(0,0,2)
36.68	2.4498	4.8	(1,0,2)
36.72	2.4476	92.1	(2,2,0)
39.00	2.3095	100.0	(1,1,2)
40.69	2.2175	1.0	(2,2,1)
41.24	2.1892	20.6	(3,1,0)
42.82	2.1118	61.0	(3,0,1)
43.32	2.0887	33.3	(2,0,2)
52.40	1.7462	2.2	(0,0,3)
52.88	1.7315	1.6	(3,0,2)
52.90	1.7307	18.0	(4,0,0)
54.64	1.6798	39.9	(3,1,2)
55.90	1.6447	1.6	(1,1,3)
55.95	1.6434	1.3	(4,0,1)
56.39	1.6317	1.1	(3,3,0)
57.65	1.5989	6.9	(4,1,1)
59.27	1.5590	2.2	(2,0,3)
59.32	1.5579	1.6	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.46682

eV/atom

Energy/atom

-18.45553

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4555

eV/atom

Volume/atom

17.93

Å³

c/a Ratio

0.7567

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

10.1700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3111

smaller = more stable mixing

VEC

10.714

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)

aaahfmzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295479

Reference Citation

The crystal structure and related material properties of SmTmZn4Ru were obtained from the Materials Project database (MP-ID: mp-3295479, 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_SmTmZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92284175
_cell_length_b   6.92284175
_cell_length_c   5.23856199
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTmZn4Ru
_chemical_formula_sum   'Sm2 Tm2 Zn8 Ru2'
_cell_volume   251.06194908
_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
  Sm  Sm0  1  0.00000000  0.50000000  0.77045299  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.22954701  1.0
  Tm  Tm2  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18765692  0.68765692  0.29031723  1.0
  Zn  Zn5  1  0.81234308  0.68765692  0.29031723  1.0
  Zn  Zn6  1  0.81234308  0.31234308  0.29031723  1.0
  Zn  Zn7  1  0.31234308  0.18765692  0.70968277  1.0
  Zn  Zn8  1  0.18765692  0.31234308  0.29031723  1.0
  Zn  Zn9  1  0.68765692  0.18765692  0.70968277  1.0
  Zn  Zn10  1  0.68765692  0.81234308  0.70968277  1.0
  Zn  Zn11  1  0.31234308  0.81234308  0.70968277  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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