Tm8Fe(B8Ir)3

High-Entropy Materials HEA

MP-ID: mp-3295194 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8Fe(B8Ir)3

MP-ID

mp-3295194

Elements

Sites

Density

10.0375

g/cm³

Volume

371.14

Å³

Cell a

3.5863

Cell b

9.0694

Cell c

11.4108

α Angle

89.96

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
7.75	11.4108	5.0	(0,0,1)
9.75	9.0694	3.0	(0,1,0)
12.46	7.1024	2.0	(0,1,1)
12.47	7.0974	1.3	(0,1,-1)
15.53	5.7054	1.9	(0,0,2)
18.38	4.8277	2.3	(0,1,-2)
24.83	3.5863	100.0	(1,0,0)
25.09	3.5487	2.3	(0,2,-2)
30.59	2.9228	15.8	(0,3,1)
30.60	2.9218	21.7	(0,3,-1)
30.67	2.9152	15.5	(0,2,3)
30.69	2.9132	17.3	(0,2,-3)
31.06	2.8789	1.0	(1,1,-2)
31.36	2.8527	23.6	(0,0,4)
32.91	2.7218	14.8	(0,1,4)
32.92	2.7207	13.0	(0,1,-4)
33.54	2.6721	15.8	(0,3,2)
33.56	2.6705	10.6	(0,3,-2)
35.59	2.5225	2.1	(1,2,-2)
37.23	2.4154	1.3	(0,2,4)
38.01	2.3675	6.6	(0,3,3)
38.04	2.3658	6.3	(0,3,-3)
39.76	2.2673	3.6	(0,4,0)
39.79	2.2657	19.2	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.73459

eV/atom

Energy/atom

-18.20049

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2005

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

3.1818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4291

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

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

2.5567

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.153%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3373

smaller = more stable mixing

VEC

5.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295194

Reference Citation

The crystal structure and related material properties of Tm8Fe(B8Ir)3 were obtained from the Materials Project database (MP-ID: mp-3295194, 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_Tm8Fe(B8Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58631182
_cell_length_b   9.06935546
_cell_length_c   11.41075028
_cell_angle_alpha   89.95889860
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8Fe(B8Ir)3
_chemical_formula_sum   'Tm8 Fe1 B24 Ir3'
_cell_volume   371.14068097
_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  0.32028836  0.41448296  1.0
  Tm  Tm1  1  0.00000000  0.68333110  0.59147146  1.0
  Tm  Tm2  1  0.00000000  0.82268402  0.08011181  1.0
  Tm  Tm3  1  0.00000000  0.17351587  0.91155576  1.0
  Tm  Tm4  1  0.00000000  0.94423022  0.37497384  1.0
  Tm  Tm5  1  0.00000000  0.05176128  0.62889052  1.0
  Tm  Tm6  1  0.00000000  0.44431105  0.12429234  1.0
  Tm  Tm7  1  0.00000000  0.56053999  0.87417635  1.0
  Fe  Fe8  1  0.00000000  0.86179921  0.82109729  1.0
  B  B9  1  0.50000000  0.55314408  0.43441209  1.0
  B  B10  1  0.50000000  0.44691690  0.56625311  1.0
  B  B11  1  0.50000000  0.05224031  0.06521041  1.0
  B  B12  1  0.50000000  0.94729168  0.93287816  1.0
  B  B13  1  0.50000000  0.74977346  0.42169825  1.0
  B  B14  1  0.50000000  0.24942307  0.57973049  1.0
  B  B15  1  0.50000000  0.24885710  0.07818123  1.0
  B  B16  1  0.50000000  0.75410730  0.91813276  1.0
  B  B17  1  0.50000000  0.79267461  0.26522584  1.0
  B  B18  1  0.50000000  0.20597770  0.73477984  1.0
  B  B19  1  0.50000000  0.29305817  0.23502557  1.0
  B  B20  1  0.50000000  0.70823476  0.76521355  1.0
  B  B21  1  0.50000000  0.63222022  0.18312922  1.0
  B  B22  1  0.50000000  0.36781180  0.81564789  1.0
  B  B23  1  0.50000000  0.13269397  0.31681523  1.0
  B  B24  1  0.50000000  0.86703754  0.68624999  1.0
  B  B25  1  0.50000000  0.98145091  0.21273710  1.0
  B  B26  1  0.50000000  0.01563288  0.78822996  1.0
  B  B27  1  0.50000000  0.48146965  0.28651020  1.0
  B  B28  1  0.50000000  0.51908987  0.71352205  1.0
  B  B29  1  0.50000000  0.61132028  0.03019645  1.0
  B  B30  1  0.50000000  0.38932927  0.96920117  1.0
  B  B31  1  0.50000000  0.10889337  0.47042166  1.0
  B  B32  1  0.50000000  0.89028211  0.53035686  1.0
  Ir  Ir33  1  0.00000000  0.63810753  0.32168343  1.0
  Ir  Ir34  1  0.00000000  0.36198673  0.67781651  1.0
  Ir  Ir35  1  0.00000000  0.13851263  0.17969066  1.0

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