Hf8Ta12Si3Ge13

高熵材料 HEA

MP-ID: mp-3293342 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf8Ta12Si3Ge13

MP-ID

mp-3293342

Elements

Sites

Density

12.5927

g/cm³

Volume

610.26

Å³

Cell a

6.7569

Cell b

6.8794

Cell c

13.1285

α Angle

90.00

β Angle

90.00

γ Angle

89.91

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
13.49	6.5642	1.3	(0,0,2)
14.54	6.0935	4.3	(0,1,1)
18.39	4.8244	3.6	(1,1,0)
18.42	4.8168	3.5	(1,-1,0)
19.60	4.5283	1.8	(1,1,1)
19.63	4.5220	1.2	(1,-1,1)
22.88	3.8874	7.5	(1,1,2)
22.90	3.8834	8.2	(1,-1,2)
24.10	3.6924	1.7	(0,1,3)
25.90	3.4397	3.6	(0,2,0)
27.17	3.2821	17.6	(0,0,4)
27.26	3.2719	2.1	(2,0,1)
27.52	3.2413	13.8	(1,1,3)
27.54	3.2390	9.8	(1,-1,3)
29.11	3.0673	2.7	(1,2,0)
29.15	3.0634	2.3	(1,-2,0)
29.31	3.0468	8.7	(0,2,2)
29.44	3.0344	17.9	(2,1,0)
29.47	3.0306	21.6	(2,-1,0)
29.74	3.0039	16.6	(2,0,2)
29.91	2.9869	30.1	(1,2,1)
29.95	2.9833	30.6	(1,-2,1)
30.23	2.9565	23.0	(2,1,1)
30.27	2.9530	20.5	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.63352

eV/atom

Energy/atom

-32.60492

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6049

eV/atom

Volume/atom

16.95

Å³

c/a Ratio

1.9430

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Ge · 0.361

Element Family

PostTransition-Noble

Solute Fraction

0.639

Interstitial Fraction

0.083

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2753

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6031

J/mol·K

Ω Parameter

1.0474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2936

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.591

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9200

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293342

Reference Citation

The crystal structure and related material properties of Hf8Ta12Si3Ge13 were obtained from the Materials Project database (MP-ID: mp-3293342, 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_Hf8Ta12Si3Ge13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75692236
_cell_length_b   6.87940705
_cell_length_c   13.12846602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.90973065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf8Ta12Si3Ge13
_chemical_formula_sum   'Hf8 Ta12 Si3 Ge13'
_cell_volume   610.25785986
_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
  Hf  Hf0  1  0.48654070  0.67162850  0.59320241  1.0
  Hf  Hf1  1  0.98604572  0.82838864  0.90638558  1.0
  Hf  Hf2  1  0.51340711  0.32866319  0.09191474  1.0
  Hf  Hf3  1  0.01473002  0.17502840  0.40819556  1.0
  Hf  Hf4  1  0.51340711  0.32866319  0.40808526  1.0
  Hf  Hf5  1  0.01473002  0.17502840  0.09180444  1.0
  Hf  Hf6  1  0.48654070  0.67162850  0.90679759  1.0
  Hf  Hf7  1  0.98604572  0.82838864  0.59361442  1.0
  Ta  Ta8  1  0.65546396  0.17147667  0.62609923  1.0
  Ta  Ta9  1  0.15561727  0.32852308  0.87412689  1.0
  Ta  Ta10  1  0.34863950  0.82766693  0.12518021  1.0
  Ta  Ta11  1  0.83900613  0.66755967  0.37494905  1.0
  Ta  Ta12  1  0.34863950  0.82766693  0.37481979  1.0
  Ta  Ta13  1  0.83900613  0.66755967  0.12505095  1.0
  Ta  Ta14  1  0.65546396  0.17147667  0.87390077  1.0
  Ta  Ta15  1  0.15561727  0.32852308  0.62587311  1.0
  Ta  Ta16  1  0.82829373  0.49097379  0.75000000  1.0
  Ta  Ta17  1  0.32756473  0.00941965  0.75000000  1.0
  Ta  Ta18  1  0.17196284  0.50745758  0.25000000  1.0
  Ta  Ta19  1  0.66873294  0.99013603  0.25000000  1.0
  Si  Si20  1  0.45378142  0.38684804  0.75000000  1.0
  Si  Si21  1  0.95390642  0.11327249  0.75000000  1.0
  Si  Si22  1  0.54471269  0.61113632  0.25000000  1.0
  Ge  Ge23  1  0.68568613  0.96504195  0.46135060  1.0
  Ge  Ge24  1  0.18249649  0.53734260  0.03896449  1.0
  Ge  Ge25  1  0.31696424  0.03545239  0.96111334  1.0
  Ge  Ge26  1  0.81659496  0.46412976  0.53975917  1.0
  Ge  Ge27  1  0.31696424  0.03545239  0.53888666  1.0
  Ge  Ge28  1  0.81659496  0.46412976  0.96024083  1.0
  Ge  Ge29  1  0.68568613  0.96504195  0.03864940  1.0
  Ge  Ge30  1  0.18249649  0.53734260  0.46103551  1.0
  Ge  Ge31  1  0.04443004  0.88776077  0.25000000  1.0
  Ge  Ge32  1  0.69233407  0.85380089  0.75000000  1.0
  Ge  Ge33  1  0.19282081  0.64632057  0.75000000  1.0
  Ge  Ge34  1  0.31150775  0.14948723  0.25000000  1.0
  Ge  Ge35  1  0.80756511  0.35158510  0.25000000  1.0

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