YbZr7(Nb3Ge4)4

High-Entropy Materials HEA

MP-ID: mp-3292341 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

YbZr7(Nb3Ge4)4

MP-ID

mp-3292341

Elements

Sites

Density

8.0274

g/cm³

Volume

638.93

Å³

Cell a

6.8552

Cell b

7.0040

Cell c

13.3073

α Angle

90.10

β Angle

89.90

γ Angle

90.03

Space Group

Point Group

Crystal System

Triclinic

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
6.64	13.3073	7.4	(0,0,1)
12.64	7.0039	1.8	(0,1,0)
12.91	6.8552	1.9	(1,0,0)
13.31	6.6536	9.1	(0,0,2)
14.28	6.2022	1.4	(0,1,-1)
14.30	6.1936	6.0	(0,1,1)
14.52	6.0984	1.6	(1,0,1)
14.55	6.0898	1.6	(1,0,-1)
18.10	4.9002	3.9	(1,-1,0)
18.11	4.8980	3.8	(1,1,0)
18.38	4.8280	1.2	(0,1,-2)
18.41	4.8199	1.2	(0,1,2)
18.57	4.7786	1.0	(1,0,2)
19.29	4.6020	1.1	(1,-1,1)
19.31	4.5966	1.1	(1,1,1)
19.31	4.5964	1.1	(1,1,-1)
19.32	4.5948	1.1	(1,-1,-1)
22.54	3.9446	1.5	(1,1,2)
22.56	3.9411	1.8	(1,-1,-2)
23.73	3.7503	1.9	(0,1,-3)
23.76	3.7446	2.0	(0,1,3)
26.87	3.3179	1.2	(2,0,-1)
28.83	3.0968	1.0	(0,2,2)
29.00	3.0793	4.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.77917

eV/atom

Energy/atom

-20.62746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6275

eV/atom

Volume/atom

17.75

Å³

c/a Ratio

1.9412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0190

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

1.1971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2871

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292341

Reference Citation

The crystal structure and related material properties of YbZr7(Nb3Ge4)4 were obtained from the Materials Project database (MP-ID: mp-3292341, 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

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Raw CIF Data

# generated using pymatgen
data_YbZr7(Nb3Ge4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85521307
_cell_length_b   7.00394711
_cell_length_c   13.30729014
_cell_angle_alpha   90.09643662
_cell_angle_beta   89.90125008
_cell_angle_gamma   90.02680551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbZr7(Nb3Ge4)4
_chemical_formula_sum   'Yb1 Zr7 Nb12 Ge16'
_cell_volume   638.92831442
_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
  Yb  Yb0  1  0.99428365  0.17342959  0.09213040  1.0
  Zr  Zr1  1  0.49472207  0.32551260  0.09352189  1.0
  Zr  Zr2  1  0.99099617  0.17697946  0.40626380  1.0
  Zr  Zr3  1  0.50920001  0.67578420  0.59222205  1.0
  Zr  Zr4  1  0.00942567  0.82170355  0.90531678  1.0
  Zr  Zr5  1  0.50898196  0.67635512  0.90664299  1.0
  Zr  Zr6  1  0.00945330  0.82466079  0.59280762  1.0
  Zr  Zr7  1  0.49136979  0.32401964  0.40765689  1.0
  Nb  Nb8  1  0.66385092  0.00833411  0.74898650  1.0
  Nb  Nb9  1  0.16426370  0.49358725  0.74938117  1.0
  Nb  Nb10  1  0.33721305  0.99064917  0.25214464  1.0
  Nb  Nb11  1  0.83457716  0.51021958  0.25324040  1.0
  Nb  Nb12  1  0.84075214  0.33352423  0.62436847  1.0
  Nb  Nb13  1  0.34146901  0.16675272  0.87527066  1.0
  Nb  Nb14  1  0.16093337  0.66781317  0.12560797  1.0
  Nb  Nb15  1  0.65769723  0.83118037  0.37578588  1.0
  Nb  Nb16  1  0.15843575  0.66748715  0.37653132  1.0
  Nb  Nb17  1  0.65502872  0.82833614  0.12559349  1.0
  Nb  Nb18  1  0.83688775  0.33678423  0.87399331  1.0
  Nb  Nb19  1  0.34134461  0.16733595  0.62460013  1.0
  Ge  Ge20  1  0.80424288  0.64794196  0.74926119  1.0
  Ge  Ge21  1  0.30472861  0.85363488  0.74980842  1.0
  Ge  Ge22  1  0.19450327  0.35244063  0.24913343  1.0
  Ge  Ge23  1  0.69622321  0.14647767  0.24929047  1.0
  Ge  Ge24  1  0.53808960  0.38697991  0.74959133  1.0
  Ge  Ge25  1  0.03860234  0.11517391  0.75085486  1.0
  Ge  Ge26  1  0.45954476  0.61161964  0.25120121  1.0
  Ge  Ge27  1  0.96053515  0.88596492  0.25000602  1.0
  Ge  Ge28  1  0.68276521  0.03936642  0.53901370  1.0
  Ge  Ge29  1  0.18169036  0.46237436  0.95956371  1.0
  Ge  Ge30  1  0.32109612  0.96040390  0.03927844  1.0
  Ge  Ge31  1  0.81838278  0.53887223  0.46110334  1.0
  Ge  Ge32  1  0.31700972  0.96156743  0.46082664  1.0
  Ge  Ge33  1  0.81961691  0.53877421  0.03991692  1.0
  Ge  Ge34  1  0.68037426  0.03779416  0.95972816  1.0
  Ge  Ge35  1  0.18170779  0.46016373  0.53935179  1.0

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