Yb7Th(Ge4Mo3)4

High-Entropy Materials HEA

MP-ID: mp-3293522 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb7Th(Ge4Mo3)4

MP-ID

mp-3293522

Elements

Sites

Density

9.8904

g/cm³

Volume

630.75

Å³

Cell a

6.8253

Cell b

7.0215

Cell c

13.1616

α Angle

89.93

β Angle

90.11

γ Angle

90.09

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
14.29	6.1980	4.3	(0,1,1)
14.30	6.1921	2.4	(0,1,-1)
18.11	4.8979	1.6	(1,-1,0)
18.14	4.8903	1.7	(1,1,0)
22.61	3.9331	2.1	(1,-1,-2)
22.66	3.9241	1.8	(1,1,2)
23.90	3.7225	33.0	(0,1,3)
23.93	3.7187	32.0	(0,1,-3)
25.37	3.5107	5.6	(0,2,0)
26.11	3.4126	21.8	(2,0,0)
27.10	3.2904	11.5	(0,0,4)
28.81	3.0990	1.5	(0,2,2)
28.84	3.0961	3.0	(0,2,-2)
29.08	3.0712	4.5	(2,-1,0)
29.11	3.0674	2.8	(2,1,0)
29.37	3.0408	13.9	(1,-2,-1)
29.40	3.0382	16.5	(1,-2,1)
29.42	3.0360	13.2	(1,2,1)
29.42	3.0357	16.4	(1,2,-1)
29.46	3.0318	8.9	(2,0,-2)
29.51	3.0272	10.0	(2,0,2)
29.86	2.9923	14.8	(2,-1,-1)
29.89	2.9894	12.1	(2,-1,1)
29.90	2.9882	11.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.54925

eV/atom

Energy/atom

-24.54915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5492

eV/atom

Volume/atom

17.52

Å³

c/a Ratio

1.9284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

2.6353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4013

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.412

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293522

Reference Citation

The crystal structure and related material properties of Yb7Th(Ge4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3293522, 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_Yb7Th(Ge4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82529125
_cell_length_b   7.02148746
_cell_length_c   13.16158771
_cell_angle_alpha   89.93428543
_cell_angle_beta   90.10698067
_cell_angle_gamma   90.08954170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Th(Ge4Mo3)4
_chemical_formula_sum   'Yb7 Th1 Ge16 Mo12'
_cell_volume   630.74965827
_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  0.49399320  0.67080439  0.59016722  1.0
  Yb  Yb1  1  0.99224347  0.82931609  0.91047173  1.0
  Yb  Yb2  1  0.50539404  0.32812624  0.09010858  1.0
  Yb  Yb3  1  0.00628209  0.17320050  0.40593543  1.0
  Yb  Yb4  1  0.50737631  0.32791964  0.40594167  1.0
  Yb  Yb5  1  0.00568778  0.17277783  0.08992832  1.0
  Yb  Yb6  1  0.49388456  0.66884786  0.91394124  1.0
  Th  Th7  1  0.99415225  0.82971592  0.59148622  1.0
  Ge  Ge8  1  0.66543846  0.95590217  0.45014516  1.0
  Ge  Ge9  1  0.16872598  0.54500268  0.04610225  1.0
  Ge  Ge10  1  0.33031463  0.04343987  0.95493844  1.0
  Ge  Ge11  1  0.82689865  0.44496075  0.54356563  1.0
  Ge  Ge12  1  0.33806004  0.05245157  0.54426196  1.0
  Ge  Ge13  1  0.83161931  0.45628630  0.95403164  1.0
  Ge  Ge14  1  0.66957602  0.95608976  0.04526552  1.0
  Ge  Ge15  1  0.17406497  0.53880797  0.45211694  1.0
  Ge  Ge16  1  0.46928583  0.37712878  0.74951972  1.0
  Ge  Ge17  1  0.96589916  0.12750104  0.75522768  1.0
  Ge  Ge18  1  0.53245642  0.62078145  0.24947190  1.0
  Ge  Ge19  1  0.03227227  0.88167082  0.24840829  1.0
  Ge  Ge20  1  0.68181984  0.85554997  0.75535723  1.0
  Ge  Ge21  1  0.19934277  0.63954135  0.75656428  1.0
  Ge  Ge22  1  0.30778938  0.14294104  0.24864999  1.0
  Ge  Ge23  1  0.80697942  0.35753299  0.24804314  1.0
  Mo  Mo24  1  0.66647831  0.15770096  0.62961930  1.0
  Mo  Mo25  1  0.16426627  0.33731550  0.87245274  1.0
  Mo  Mo26  1  0.33782205  0.83657740  0.12918403  1.0
  Mo  Mo27  1  0.84129290  0.66341197  0.37042613  1.0
  Mo  Mo28  1  0.33580797  0.83688315  0.37045567  1.0
  Mo  Mo29  1  0.83840627  0.66430671  0.12885876  1.0
  Mo  Mo30  1  0.66036323  0.16482544  0.87209470  1.0
  Mo  Mo31  1  0.16087449  0.33840190  0.63023361  1.0
  Mo  Mo32  1  0.83818523  0.48965163  0.74830858  1.0
  Mo  Mo33  1  0.33555706  0.01415413  0.75054984  1.0
  Mo  Mo34  1  0.16062942  0.51626453  0.24963302  1.0
  Mo  Mo35  1  0.66075293  0.98420673  0.24852947  1.0

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