Tm4Zn2(ReRu)3

高熵材料 HEA

MP-ID: mp-3293935 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm4Zn2(ReRu)3

MP-ID

mp-3293935

Elements

Sites

Density

13.0639

g/cm³

Volume

212.07

Å³

Cell a

5.2802

Cell b

5.2162

Cell c

8.8551

α Angle

90.00

β Angle

90.00

γ Angle

119.60

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.99	8.8551	100.0	(0,0,1)
19.33	4.5912	5.7	(1,0,0)
19.57	4.5355	1.3	(0,1,0)
19.57	4.5354	1.3	(1,-1,0)
20.05	4.4276	2.7	(0,0,2)
21.81	4.0759	1.5	(1,0,1)
28.00	3.1870	6.1	(1,0,2)
28.17	3.1682	7.4	(0,1,2)
28.17	3.1682	7.4	(1,-1,2)
30.28	2.9517	9.1	(0,0,3)
33.96	2.6399	24.0	(1,1,0)
33.96	2.6398	24.0	(2,-1,0)
34.39	2.6081	27.6	(1,-2,0)
35.89	2.5018	2.4	(1,-2,1)
36.18	2.4829	61.6	(1,0,3)
36.31	2.4739	68.3	(0,1,3)
36.31	2.4739	68.3	(1,-1,3)
39.25	2.2956	19.6	(2,0,0)
39.75	2.2678	13.5	(0,2,0)
39.75	2.2677	13.5	(2,-2,0)
39.75	2.2675	81.7	(1,1,2)
39.75	2.2674	81.7	(2,-1,2)
40.13	2.2472	70.6	(1,-2,2)
40.60	2.2222	62.7	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.43552

eV/atom

Energy/atom

-33.08642

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0864

eV/atom

Volume/atom

17.67

Å³

c/a Ratio

1.6770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4498

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

7.1924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3744

smaller = more stable mixing

VEC

10.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.513

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293935

Reference Citation

The crystal structure and related material properties of Tm4Zn2(ReRu)3 were obtained from the Materials Project database (MP-ID: mp-3293935, 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_Tm4Zn2(ReRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28020489
_cell_length_b   5.21614503
_cell_length_c   8.85510403
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.59758566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Zn2(ReRu)3
_chemical_formula_sum   'Tm4 Zn2 Re3 Ru3'
_cell_volume   212.06624673
_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
  Tm  Tm0  1  0.67330994  0.33663290  0.56274822  1.0
  Tm  Tm1  1  0.34088729  0.67044808  0.44128737  1.0
  Tm  Tm2  1  0.34088729  0.67044808  0.05871263  1.0
  Tm  Tm3  1  0.67330994  0.33663290  0.93725178  1.0
  Zn  Zn4  1  0.81162009  0.65203710  0.25000000  1.0
  Zn  Zn5  1  0.81158711  0.15962468  0.25000000  1.0
  Re  Re6  1  0.17051220  0.33789257  0.75000000  1.0
  Re  Re7  1  0.17052846  0.83257674  0.75000000  1.0
  Re  Re8  1  0.65793306  0.82894852  0.75000000  1.0
  Ru  Ru9  1  0.01793063  0.00896677  0.49344537  1.0
  Ru  Ru10  1  0.01793063  0.00896677  0.00655463  1.0
  Ru  Ru11  1  0.31356137  0.15682287  0.25000000  1.0

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