Tm4Ge2B8Ir

高熵材料 HEA

MP-ID: mp-3293747 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tm4Ge2B8Ir

MP-ID

mp-3293747

Elements

Sites

Density

9.8349

g/cm³

Volume

371.36

Å³

Cell a

7.0597

Cell b

7.0597

Cell c

7.4510

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

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
11.88	7.4510	22.5	(0,0,1)
21.43	4.1472	7.6	(1,1,1)
23.89	3.7255	8.6	(0,0,2)
25.23	3.5299	7.7	(2,0,0)
27.97	3.1900	13.1	(2,0,1)
28.27	3.1572	38.2	(2,1,0)
29.93	2.9857	14.2	(1,1,2)
30.76	2.9070	9.7	(2,1,1)
35.02	2.5624	61.6	(2,0,2)
35.98	2.4960	16.2	(2,2,0)
36.17	2.4837	9.8	(0,0,3)
37.33	2.4086	100.0	(2,1,2)
38.02	2.3667	4.0	(2,2,1)
40.40	2.2325	36.8	(3,1,0)
42.26	2.1386	11.8	(3,1,1)
46.37	1.9580	3.8	(3,2,0)
48.04	1.8937	1.1	(3,2,1)
48.90	1.8627	17.0	(0,0,4)
51.94	1.7606	4.7	(2,2,3)
53.52	1.7122	19.0	(4,1,0)
55.20	1.6640	6.8	(3,3,0)
55.33	1.6603	12.7	(3,1,3)
55.80	1.6474	1.7	(2,0,4)
56.68	1.6240	1.5	(3,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.78577

eV/atom

Energy/atom

-19.40965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4097

eV/atom

Volume/atom

12.38

Å³

c/a Ratio

1.0554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6634

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

5.2199

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3559

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293747

Reference Citation

The crystal structure and related material properties of Tm4Ge2B8Ir were obtained from the Materials Project database (MP-ID: mp-3293747, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm4Ge2B8Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05974066
_cell_length_b   7.05974066
_cell_length_c   7.45097864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Ge2B8Ir
_chemical_formula_sum   'Tm8 Ge4 B16 Ir2'
_cell_volume   371.35631479
_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  0.67787961  0.17787961  0.23482548  1.0
  Tm  Tm1  1  0.32212039  0.82212039  0.76517452  1.0
  Tm  Tm2  1  0.32212039  0.82212039  0.23482548  1.0
  Tm  Tm3  1  0.82212039  0.67787961  0.23482548  1.0
  Tm  Tm4  1  0.82212039  0.67787961  0.76517452  1.0
  Tm  Tm5  1  0.67787961  0.17787961  0.76517452  1.0
  Tm  Tm6  1  0.17787961  0.32212039  0.76517452  1.0
  Tm  Tm7  1  0.17787961  0.32212039  0.23482548  1.0
  Ge  Ge8  1  0.12601953  0.62601953  0.50000000  1.0
  Ge  Ge9  1  0.87398047  0.37398047  0.50000000  1.0
  Ge  Ge10  1  0.37398047  0.12601953  0.50000000  1.0
  Ge  Ge11  1  0.62601953  0.87398047  0.50000000  1.0
  B  B12  1  0.17226056  0.04104335  0.00000000  1.0
  B  B13  1  0.82773944  0.95895665  0.00000000  1.0
  B  B14  1  0.95895665  0.17226056  0.00000000  1.0
  B  B15  1  0.32773944  0.54104335  0.00000000  1.0
  B  B16  1  0.04104335  0.82773944  0.00000000  1.0
  B  B17  1  0.67226056  0.45895665  0.00000000  1.0
  B  B18  1  0.54104335  0.67226056  0.00000000  1.0
  B  B19  1  0.45895665  0.32773944  0.00000000  1.0
  B  B20  1  0.08967404  0.58967404  0.00000000  1.0
  B  B21  1  0.91032596  0.41032596  0.00000000  1.0
  B  B22  1  0.41032596  0.08967404  0.00000000  1.0
  B  B23  1  0.58967404  0.91032596  0.00000000  1.0
  B  B24  1  0.00000000  0.00000000  0.17714055  1.0
  B  B25  1  0.00000000  0.00000000  0.82285945  1.0
  B  B26  1  0.50000000  0.50000000  0.82285945  1.0
  B  B27  1  0.50000000  0.50000000  0.17714055  1.0
  Ir  Ir28  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir29  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link