Tb2Hf2TaSi4

高熵材料 HEA

MP-ID: mp-3296192 · Space group: P4_12_12 (#92)

Materials Project API

Basic Information

Formula

Tb2Hf2TaSi4

MP-ID

mp-3296192

Elements

Sites

Density

9.4019

g/cm³

Volume

683.95

Å³

Cell a

7.1929

Cell b

7.1929

Cell c

13.2195

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_12_12

Point Group

422

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
14.02	6.3182	10.1	(1,0,1)
17.44	5.0862	4.4	(1,1,0)
22.05	4.0309	12.5	(1,1,2)
24.76	3.5965	3.4	(2,0,0)
25.67	3.4703	17.2	(2,0,1)
26.77	3.3304	40.2	(1,1,3)
27.73	3.2168	4.1	(2,1,0)
28.25	3.1591	46.9	(2,0,2)
28.56	3.1256	34.3	(2,1,1)
29.75	3.0031	15.6	(1,0,4)
30.92	2.8924	9.3	(2,1,2)
32.13	2.7862	25.8	(2,0,3)
32.30	2.7712	37.3	(1,1,4)
34.52	2.5981	68.3	(2,1,3)
35.29	2.5431	6.6	(2,2,0)
35.96	2.4973	100.0	(2,2,1)
36.20	2.4816	5.2	(1,0,5)
36.94	2.4335	8.8	(2,0,4)
37.91	2.3735	3.0	(2,2,2)
38.37	2.3459	75.0	(1,1,5)
39.08	2.3051	12.6	(2,1,4)
39.62	2.2746	1.7	(3,1,0)
40.00	2.2539	69.1	(3,0,2)
40.23	2.2417	11.6	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.86286

eV/atom

Energy/atom

-27.13426

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1343

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

1.8379

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.6412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3370

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296192

Reference Citation

The crystal structure and related material properties of Tb2Hf2TaSi4 were obtained from the Materials Project database (MP-ID: mp-3296192, 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_Tb2Hf2TaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19289706
_cell_length_b   7.19289706
_cell_length_c   13.21946789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Hf2TaSi4
_chemical_formula_sum   'Tb8 Hf8 Ta4 Si16'
_cell_volume   683.94576525
_cell_formula_units_Z   4
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  0.99795411  0.34377678  0.21507439  1.0
  Tb  Tb1  1  0.00204589  0.65622322  0.71507439  1.0
  Tb  Tb2  1  0.15622322  0.49795411  0.46507439  1.0
  Tb  Tb3  1  0.50204589  0.84377678  0.03492561  1.0
  Tb  Tb4  1  0.84377678  0.50204589  0.96507439  1.0
  Tb  Tb5  1  0.49795411  0.15622322  0.53492561  1.0
  Tb  Tb6  1  0.34377678  0.99795411  0.78492561  1.0
  Tb  Tb7  1  0.65622322  0.00204589  0.28492561  1.0
  Hf  Hf8  1  0.14823882  0.99288716  0.37347553  1.0
  Hf  Hf9  1  0.85176118  0.00711284  0.87347553  1.0
  Hf  Hf10  1  0.50711284  0.64823882  0.62347553  1.0
  Hf  Hf11  1  0.35176118  0.49288716  0.87652447  1.0
  Hf  Hf12  1  0.49288716  0.35176118  0.12347553  1.0
  Hf  Hf13  1  0.64823882  0.50711284  0.37652447  1.0
  Hf  Hf14  1  0.99288716  0.14823882  0.62652447  1.0
  Hf  Hf15  1  0.00711284  0.85176118  0.12652447  1.0
  Ta  Ta16  1  0.17511642  0.17511642  0.00000000  1.0
  Ta  Ta17  1  0.82488358  0.82488358  0.50000000  1.0
  Ta  Ta18  1  0.32488358  0.67511642  0.25000000  1.0
  Ta  Ta19  1  0.67511642  0.32488358  0.75000000  1.0
  Si  Si20  1  0.36142857  0.29868743  0.31535283  1.0
  Si  Si21  1  0.63857143  0.70131257  0.81535283  1.0
  Si  Si22  1  0.20131257  0.86142857  0.56535283  1.0
  Si  Si23  1  0.13857143  0.79868743  0.93464717  1.0
  Si  Si24  1  0.79868743  0.13857143  0.06535283  1.0
  Si  Si25  1  0.86142857  0.20131257  0.43464717  1.0
  Si  Si26  1  0.29868743  0.36142857  0.68464717  1.0
  Si  Si27  1  0.70131257  0.63857143  0.18464717  1.0
  Si  Si28  1  0.29592498  0.04913006  0.18477483  1.0
  Si  Si29  1  0.70407502  0.95086994  0.68477483  1.0
  Si  Si30  1  0.45086994  0.79592498  0.43477483  1.0
  Si  Si31  1  0.20407502  0.54913006  0.06522517  1.0
  Si  Si32  1  0.54913006  0.20407502  0.93477483  1.0
  Si  Si33  1  0.79592498  0.45086994  0.56522517  1.0
  Si  Si34  1  0.04913006  0.29592498  0.81522517  1.0
  Si  Si35  1  0.95086994  0.70407502  0.31522517  1.0

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