Tm5Zr3(ReB6)4

高熵材料 HEA

MP-ID: mp-3293426 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm5Zr3(ReB6)4

MP-ID

mp-3293426

Elements

Sites

Density

9.5486

g/cm³

Volume

369.13

Å³

Cell a

3.6024

Cell b

9.0084

Cell c

11.3747

α Angle

89.98

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.77	11.3747	2.1	(0,0,1)
9.82	9.0084	1.2	(0,1,0)
12.53	7.0634	5.5	(0,1,1)
12.54	7.0606	3.3	(0,1,-1)
15.58	5.6874	4.6	(0,0,2)
19.71	4.5042	2.6	(0,2,0)
21.21	4.1884	3.4	(0,2,1)
21.22	4.1872	1.2	(0,2,-1)
24.71	3.6024	100.0	(1,0,0)
25.22	3.5317	1.1	(0,2,2)
25.49	3.4941	1.1	(0,1,-3)
27.80	3.2092	1.9	(1,1,1)
27.80	3.2089	1.1	(1,1,-1)
29.35	3.0433	1.5	(1,0,2)
30.79	2.9036	16.5	(0,3,1)
30.80	2.9031	21.7	(0,3,-1)
30.82	2.9013	18.2	(0,2,3)
30.83	2.9001	14.1	(0,2,-3)
31.46	2.8437	16.2	(0,0,4)
31.81	2.8133	1.8	(1,2,0)
32.79	2.7312	1.7	(1,2,1)
33.03	2.7121	15.9	(0,1,4)
33.04	2.7115	21.9	(0,1,-4)
33.75	2.6559	9.6	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.82227

eV/atom

Energy/atom

-18.31698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3170

eV/atom

Volume/atom

10.25

Å³

c/a Ratio

3.1575

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

0.9807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.846%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3112

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293426

Reference Citation

The crystal structure and related material properties of Tm5Zr3(ReB6)4 were obtained from the Materials Project database (MP-ID: mp-3293426, 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

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Raw CIF Data

# generated using pymatgen
data_Tm5Zr3(ReB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60242849
_cell_length_b   9.00843077
_cell_length_c   11.37471957
_cell_angle_alpha   89.97635590
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Zr3(ReB6)4
_chemical_formula_sum   'Tm5 Zr3 Re4 B24'
_cell_volume   369.13495701
_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  0.00000000  0.32201639  0.41302254  1.0
  Tm  Tm1  1  0.00000000  0.67777242  0.58601179  1.0
  Tm  Tm2  1  0.00000000  0.82210599  0.08642142  1.0
  Tm  Tm3  1  0.00000000  0.17839126  0.91437481  1.0
  Tm  Tm4  1  0.00000000  0.94414314  0.37218919  1.0
  Zr  Zr5  1  0.00000000  0.05635282  0.62939395  1.0
  Zr  Zr6  1  0.00000000  0.44437080  0.12719406  1.0
  Zr  Zr7  1  0.00000000  0.55591280  0.87248122  1.0
  Re  Re8  1  0.00000000  0.63628792  0.31790278  1.0
  Re  Re9  1  0.00000000  0.36050638  0.68221410  1.0
  Re  Re10  1  0.00000000  0.14244506  0.17863434  1.0
  Re  Re11  1  0.00000000  0.86007343  0.81964821  1.0
  B  B12  1  0.50000000  0.55209672  0.43326519  1.0
  B  B13  1  0.50000000  0.44584679  0.56655324  1.0
  B  B14  1  0.50000000  0.05404382  0.06607306  1.0
  B  B15  1  0.50000000  0.94642151  0.93393477  1.0
  B  B16  1  0.50000000  0.74876855  0.41841118  1.0
  B  B17  1  0.50000000  0.24873312  0.58177040  1.0
  B  B18  1  0.50000000  0.25182241  0.08033348  1.0
  B  B19  1  0.50000000  0.74886678  0.91920050  1.0
  B  B20  1  0.50000000  0.79276453  0.26410439  1.0
  B  B21  1  0.50000000  0.20596678  0.73620950  1.0
  B  B22  1  0.50000000  0.29427289  0.23449690  1.0
  B  B23  1  0.50000000  0.70601860  0.76453085  1.0
  B  B24  1  0.50000000  0.62989032  0.18346267  1.0
  B  B25  1  0.50000000  0.36998421  0.81671723  1.0
  B  B26  1  0.50000000  0.13184575  0.31523973  1.0
  B  B27  1  0.50000000  0.86945338  0.68384321  1.0
  B  B28  1  0.50000000  0.98260480  0.21202888  1.0
  B  B29  1  0.50000000  0.01849388  0.78771553  1.0
  B  B30  1  0.50000000  0.48050614  0.28668756  1.0
  B  B31  1  0.50000000  0.51888955  0.71276063  1.0
  B  B32  1  0.50000000  0.60184121  0.02729321  1.0
  B  B33  1  0.50000000  0.39904030  0.97205956  1.0
  B  B34  1  0.50000000  0.10299832  0.47419653  1.0
  B  B35  1  0.50000000  0.89845224  0.52961938  1.0

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