Tm8Re3B24Ir

高熵材料 HEA

MP-ID: mp-3293432 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8Re3B24Ir

MP-ID

mp-3293432

Elements

Sites

Density

10.4032

g/cm³

Volume

376.98

Å³

Cell a

3.6307

Cell b

9.0726

Cell c

11.4446

α Angle

90.16

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
15.49	5.7223	3.1	(0,0,2)
18.31	4.8460	1.7	(0,1,-2)
18.35	4.8341	1.3	(0,1,2)
24.52	3.6307	100.0	(1,0,0)
30.55	2.9258	17.6	(0,3,-1)
30.58	2.9236	14.7	(0,2,-3)
30.60	2.9219	16.1	(0,3,1)
30.66	2.9158	14.2	(0,2,3)
31.26	2.8612	20.5	(0,0,4)
32.80	2.7308	14.2	(0,1,-4)
32.85	2.7265	15.0	(0,1,4)
33.48	2.6768	12.0	(0,3,-2)
33.55	2.6707	12.9	(0,3,2)
37.92	2.3730	6.3	(0,3,-3)
38.02	2.3667	7.3	(0,3,3)
39.56	2.2782	21.1	(1,3,-1)
39.58	2.2771	17.8	(1,2,-3)
39.59	2.2763	19.4	(1,3,1)
39.64	2.2734	17.2	(1,2,3)
39.74	2.2681	4.6	(0,4,0)
40.13	2.2472	25.1	(1,0,4)
40.53	2.2260	1.1	(0,4,-1)
40.62	2.2208	1.7	(0,1,-5)
40.68	2.2179	2.0	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.76075

eV/atom

Energy/atom

-19.28497

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2850

eV/atom

Volume/atom

10.47

Å³

c/a Ratio

3.1522

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

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

5.0490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3281

smaller = more stable mixing

VEC

5.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293432

Reference Citation

The crystal structure and related material properties of Tm8Re3B24Ir were obtained from the Materials Project database (MP-ID: mp-3293432, 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_Tm8Re3B24Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63070077
_cell_length_b   9.07256499
_cell_length_c   11.44463120
_cell_angle_alpha   90.15610396
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8Re3B24Ir
_chemical_formula_sum   'Tm8 Re3 B24 Ir1'
_cell_volume   376.98210579
_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  0.31702400  0.41601187  1.0
  Tm  Tm1  1  0.00000000  0.67902299  0.59189974  1.0
  Tm  Tm2  1  0.00000000  0.82748108  0.08011278  1.0
  Tm  Tm3  1  0.00000000  0.17722546  0.91269419  1.0
  Tm  Tm4  1  0.00000000  0.94428666  0.37076088  1.0
  Tm  Tm5  1  0.00000000  0.05604172  0.62873117  1.0
  Tm  Tm6  1  0.00000000  0.44079169  0.12789506  1.0
  Tm  Tm7  1  0.00000000  0.55679890  0.87161888  1.0
  Re  Re8  1  0.00000000  0.36299325  0.67758019  1.0
  Re  Re9  1  0.00000000  0.13772685  0.17996069  1.0
  Re  Re10  1  0.00000000  0.86228332  0.82087982  1.0
  B  B11  1  0.50000000  0.55347498  0.43418444  1.0
  B  B12  1  0.50000000  0.44719536  0.56630302  1.0
  B  B13  1  0.50000000  0.05314002  0.06630212  1.0
  B  B14  1  0.50000000  0.94779897  0.93281485  1.0
  B  B15  1  0.50000000  0.74920767  0.42073531  1.0
  B  B16  1  0.50000000  0.25023705  0.58071685  1.0
  B  B17  1  0.50000000  0.24919042  0.08080875  1.0
  B  B18  1  0.50000000  0.75162986  0.91928444  1.0
  B  B19  1  0.50000000  0.79125162  0.26504987  1.0
  B  B20  1  0.50000000  0.20822951  0.73422141  1.0
  B  B21  1  0.50000000  0.29203183  0.23543591  1.0
  B  B22  1  0.50000000  0.70790090  0.76575918  1.0
  B  B23  1  0.50000000  0.63132338  0.18384719  1.0
  B  B24  1  0.50000000  0.36986053  0.81440488  1.0
  B  B25  1  0.50000000  0.13058836  0.31547539  1.0
  B  B26  1  0.50000000  0.86885426  0.68521661  1.0
  B  B27  1  0.50000000  0.98148774  0.21200690  1.0
  B  B28  1  0.50000000  0.01870570  0.78702866  1.0
  B  B29  1  0.50000000  0.48172426  0.28780108  1.0
  B  B30  1  0.50000000  0.51914895  0.71242948  1.0
  B  B31  1  0.50000000  0.60378452  0.02947801  1.0
  B  B32  1  0.50000000  0.39746427  0.97178282  1.0
  B  B33  1  0.50000000  0.10192297  0.47115654  1.0
  B  B34  1  0.50000000  0.89499490  0.52834090  1.0
  Ir  Ir35  1  0.00000000  0.63717703  0.32126911  1.0

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