Tb4TmIrRu

高熵材料 HEA

MP-ID: mp-3295429 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb4TmIrRu

MP-ID

mp-3295429

Elements

Sites

Density

10.1298

g/cm³

Volume

359.96

Å³

Cell a

6.4304

Cell b

7.1935

Cell c

8.4723

α Angle

96.39

β Angle

112.30

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
11.37	7.7816	8.0	(0,0,1)
12.39	7.1413	1.7	(0,1,0)
14.91	5.9431	7.5	(1,0,-1)
14.91	5.9431	7.5	(1,0,0)
15.80	5.6082	3.1	(0,1,-1)
17.84	4.9720	3.9	(0,1,1)
19.87	4.4683	42.7	(1,-1,-1)
22.86	3.8908	3.3	(0,0,2)
24.29	3.6648	4.6	(1,1,-2)
24.71	3.6036	1.5	(0,1,-2)
26.35	3.3817	2.9	(1,-1,-2)
27.75	3.2152	1.5	(2,0,-1)
28.57	3.1247	45.5	(1,2,-1)
28.74	3.1068	12.7	(0,2,1)
29.78	3.0005	13.7	(1,-2,-1)
30.07	2.9715	6.1	(2,0,-2)
30.49	2.9318	74.6	(2,1,-1)
31.87	2.8084	45.9	(1,2,-2)
31.92	2.8041	43.6	(0,2,-2)
31.94	2.8017	100.0	(1,0,-3)
32.09	2.7893	46.6	(2,1,-2)
33.06	2.7098	28.8	(1,1,-3)
33.18	2.6999	25.1	(2,-1,-2)
33.18	2.6999	25.1	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.57153

eV/atom

Energy/atom

-34.54448

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5445

eV/atom

Volume/atom

25.71

Å³

c/a Ratio

1.3175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Tb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4860

smaller = more stable mixing

VEC

9.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295429

Reference Citation

The crystal structure and related material properties of Tb4TmIrRu were obtained from the Materials Project database (MP-ID: mp-3295429, 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_Tb4TmIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43040059
_cell_length_b   7.19349847
_cell_length_c   8.47231293
_cell_angle_alpha   96.38854941
_cell_angle_beta   112.30241464
_cell_angle_gamma   89.99999709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4TmIrRu
_chemical_formula_sum   'Tb8 Tm2 Ir2 Ru2'
_cell_volume   359.95570646
_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
  Tb  Tb0  1  0.79171009  0.08367132  0.81595473  1.0
  Tb  Tb1  1  0.97575537  0.41632868  0.18404527  1.0
  Tb  Tb2  1  0.21120105  0.91439655  0.18297486  1.0
  Tb  Tb3  1  0.02822619  0.58560345  0.81702514  1.0
  Tb  Tb4  1  0.21272193  0.18305192  0.56561979  1.0
  Tb  Tb5  1  0.64710215  0.31694808  0.43438021  1.0
  Tb  Tb6  1  0.78562178  0.81462840  0.43605697  1.0
  Tb  Tb7  1  0.34956480  0.68537160  0.56394303  1.0
  Tm  Tm8  1  0.42835184  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57261534  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.60595495  0.42778735  0.78380698  1.0
  Ir  Ir11  1  0.82214697  0.07221265  0.21619302  1.0
  Ru  Ru12  1  0.39314039  0.57104607  0.21725624  1.0
  Ru  Ru13  1  0.17588515  0.92895393  0.78274376  1.0

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