Tm2Zn4Ru

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295733 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Tm2Zn4Ru

MP-ID

mp-3295733

Elements

Sites

Density

9.5555

g/cm³

Volume

243.49

Å³

Cell a

6.8503

Cell b

6.8503

Cell c

5.1887

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
18.32	4.8439	6.4	(1,1,0)
21.48	4.1361	7.8	(1,0,1)
25.15	3.5408	4.8	(1,1,1)
26.01	3.4252	36.5	(2,0,0)
31.29	2.8585	13.4	(2,0,1)
33.98	2.6381	78.9	(2,1,1)
34.57	2.5944	3.6	(0,0,2)
37.05	2.4262	3.3	(1,0,2)
37.12	2.4220	90.3	(2,2,0)
39.40	2.2870	100.0	(1,1,2)
41.69	2.1663	15.5	(3,1,0)
43.29	2.0900	61.0	(3,0,1)
43.77	2.0681	27.3	(2,0,2)
52.94	1.7296	1.9	(0,0,3)
53.46	1.7141	1.3	(3,0,2)
53.51	1.7126	18.2	(4,0,0)
54.74	1.6769	1.1	(1,0,3)
55.24	1.6628	41.0	(3,1,2)
56.50	1.6289	1.2	(1,1,3)
56.59	1.6263	1.0	(4,0,1)
57.04	1.6146	1.3	(3,3,0)
58.32	1.5823	7.8	(4,1,1)
59.91	1.5439	1.5	(2,0,3)
60.01	1.5417	1.5	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.44161

eV/atom

Energy/atom

-19.20004

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2000

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

0.7574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

8.8909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

11.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfniz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295733

Reference Citation

The crystal structure and related material properties of Tm2Zn4Ru were obtained from the Materials Project database (MP-ID: mp-3295733, 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_Tm2Zn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85030690
_cell_length_b   6.85030690
_cell_length_c   5.18869644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Zn4Ru
_chemical_formula_sum   'Tm4 Zn8 Ru2'
_cell_volume   243.48842507
_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  0.76448590  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm2  1  0.50000000  0.00000000  0.23551410  1.0
  Tm  Tm3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.18827208  0.68827208  0.28721352  1.0
  Zn  Zn5  1  0.81172792  0.68827208  0.28721352  1.0
  Zn  Zn6  1  0.81172792  0.31172792  0.28721352  1.0
  Zn  Zn7  1  0.31172792  0.18827208  0.71278648  1.0
  Zn  Zn8  1  0.18827208  0.31172792  0.28721352  1.0
  Zn  Zn9  1  0.68827208  0.18827208  0.71278648  1.0
  Zn  Zn10  1  0.68827208  0.81172792  0.71278648  1.0
  Zn  Zn11  1  0.31172792  0.81172792  0.71278648  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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