Zr8Ti9Nb3Ge16

高熵材料 HEA

MP-ID: mp-3295182 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr8Ti9Nb3Ge16

MP-ID

mp-3295182

Elements

Sites

Density

6.9780

g/cm³

Volume

619.09

Å³

Cell a

6.8147

Cell b

6.9304

Cell c

13.1085

α Angle

90.00

β Angle

90.00

γ Angle

90.01

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
6.74	13.1085	2.6	(0,0,1)
13.51	6.5542	6.6	(0,0,2)
14.46	6.1268	7.8	(0,1,1)
14.65	6.0464	1.1	(1,0,1)
19.48	4.5565	1.4	(1,-1,1)
19.48	4.5557	1.3	(1,1,1)
22.78	3.9036	1.3	(1,-1,2)
22.78	3.9031	1.2	(1,1,2)
24.08	3.6962	16.4	(0,1,3)
25.71	3.4652	2.4	(0,2,0)
27.04	3.2978	2.8	(2,0,1)
27.21	3.2771	7.6	(0,0,4)
27.45	3.2492	3.8	(1,-1,3)
27.45	3.2489	3.9	(1,1,3)
28.90	3.0890	2.9	(1,-2,0)
28.91	3.0885	4.2	(1,2,0)
29.71	3.0067	2.8	(1,-2,1)
30.01	2.9780	1.1	(2,-1,1)
30.01	2.9776	3.7	(2,1,1)
32.30	2.7712	4.4	(2,-1,2)
32.31	2.7709	2.6	(2,1,2)
32.97	2.7170	7.3	(1,-1,4)
32.97	2.7169	7.7	(1,1,4)
35.59	2.5224	82.6	(1,-2,3)

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Energy Properties

Formation Energy/atom

-0.88281

eV/atom

Energy/atom

-17.39925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3993

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

1.9236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0169

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2483

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3784

J/mol·K

Ω Parameter

0.7731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2834

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.168

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295182

Reference Citation

The crystal structure and related material properties of Zr8Ti9Nb3Ge16 were obtained from the Materials Project database (MP-ID: mp-3295182, 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_Zr8Ti9Nb3Ge16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81466182
_cell_length_b   6.93035170
_cell_length_c   13.10848819
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.01128823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Ti9Nb3Ge16
_chemical_formula_sum   'Zr8 Ti9 Nb3 Ge16'
_cell_volume   619.08770895
_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
  Zr  Zr0  1  0.49049658  0.67570857  0.59509702  1.0
  Zr  Zr1  1  0.99215689  0.82609512  0.90425876  1.0
  Zr  Zr2  1  0.50907524  0.32531687  0.09521594  1.0
  Zr  Zr3  1  0.00860830  0.17510459  0.40456143  1.0
  Zr  Zr4  1  0.50907524  0.32531687  0.40478406  1.0
  Zr  Zr5  1  0.00860830  0.17510459  0.09543857  1.0
  Zr  Zr6  1  0.49049658  0.67570857  0.90490298  1.0
  Zr  Zr7  1  0.99215689  0.82609512  0.59574124  1.0
  Ti  Ti8  1  0.65531822  0.16814498  0.62561288  1.0
  Ti  Ti9  1  0.15835611  0.33042484  0.87440484  1.0
  Ti  Ti10  1  0.34261626  0.83037767  0.12491410  1.0
  Ti  Ti11  1  0.84313154  0.66875376  0.37575832  1.0
  Ti  Ti12  1  0.34261626  0.83037767  0.37508590  1.0
  Ti  Ti13  1  0.84313154  0.66875376  0.12424168  1.0
  Ti  Ti14  1  0.65531822  0.16814498  0.87438712  1.0
  Ti  Ti15  1  0.15835611  0.33042484  0.62559516  1.0
  Ti  Ti16  1  0.82919785  0.49558132  0.75000000  1.0
  Nb  Nb17  1  0.32912071  0.00439121  0.75000000  1.0
  Nb  Nb18  1  0.17140821  0.50523158  0.25000000  1.0
  Nb  Nb19  1  0.67109836  0.99509444  0.25000000  1.0
  Ge  Ge20  1  0.68193253  0.95921668  0.46164746  1.0
  Ge  Ge21  1  0.18187855  0.54100258  0.03792021  1.0
  Ge  Ge22  1  0.31800284  0.04144979  0.96149709  1.0
  Ge  Ge23  1  0.81839165  0.45940819  0.54101863  1.0
  Ge  Ge24  1  0.31800284  0.04144979  0.53850291  1.0
  Ge  Ge25  1  0.81839165  0.45940819  0.95898137  1.0
  Ge  Ge26  1  0.68193253  0.95921668  0.03835254  1.0
  Ge  Ge27  1  0.18187855  0.54100258  0.46207979  1.0
  Ge  Ge28  1  0.45988633  0.38023448  0.75000000  1.0
  Ge  Ge29  1  0.95439795  0.12506106  0.75000000  1.0
  Ge  Ge30  1  0.54435202  0.62200844  0.25000000  1.0
  Ge  Ge31  1  0.04347819  0.87768037  0.25000000  1.0
  Ge  Ge32  1  0.69431655  0.85640997  0.75000000  1.0
  Ge  Ge33  1  0.18793726  0.63605083  0.75000000  1.0
  Ge  Ge34  1  0.30737910  0.13842818  0.25000000  1.0
  Ge  Ge35  1  0.80750205  0.36181881  0.25000000  1.0

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