Yb(MnGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104772 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Yb(MnGe)6

MP-ID

mp-1104772

Elements

Sites

Density

8.3748

g/cm³

Volume

186.08

Å³

Cell a

5.1368

Cell b

5.1369

Cell c

8.1430

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.87	8.1430	15.9	(0,0,0,1)
19.96	4.4487	1.7	(0,1,-1,0)
19.96	4.4486	3.5	(1,0,-1,0)
21.83	4.0715	2.2	(0,0,0,2)
22.78	3.9041	6.8	(0,1,-1,1)
22.78	3.9040	13.5	(1,0,-1,1)
29.75	3.0035	2.4	(0,1,-1,2)
29.75	3.0035	4.7	(1,0,-1,2)
33.00	2.7143	18.4	(0,0,0,3)
34.93	2.5685	77.4	(1,1,-2,0)
34.93	2.5684	38.7	(2,-1,-1,0)
36.69	2.4495	4.1	(1,1,-2,1)
36.69	2.4495	2.0	(2,-1,-1,1)
38.87	2.3171	22.2	(0,1,-1,3)
38.87	2.3171	44.3	(1,0,-1,3)
40.56	2.2244	24.9	(0,2,-2,0)
40.56	2.2243	49.8	(2,0,-2,0)
41.57	2.1723	100.0	(1,1,-2,2)
41.57	2.1723	50.0	(2,-1,-1,2)
42.11	2.1457	1.3	(0,2,-2,1)
42.11	2.1457	2.6	(2,0,-2,1)
44.51	2.0358	36.7	(0,0,0,4)
46.52	1.9520	17.7	(0,2,-2,2)
46.52	1.9520	35.6	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.34922

eV/atom

Energy/atom

-16.33854

eV/atom

Energy above Hull

0.0137

eV/atom

Uncorrected Energy

-16.3385

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

1.5852

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.8476

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.069040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

2.8016

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.089%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2858

smaller = more stable mixing

VEC

6.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahbafs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104772

Reference Citation

The crystal structure and related material properties of Yb(MnGe)6 were obtained from the Materials Project database (MP-ID: mp-1104772, 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_Yb(MnGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13681341
_cell_length_b   5.13689368
_cell_length_c   8.14298052
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99948356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(MnGe)6
_chemical_formula_sum   'Yb1 Mn6 Ge6'
_cell_volume   186.08469520
_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  0.99999436  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.49998006  0.00000000  0.25119856  1.0
  Mn  Mn2  1  0.49999025  0.49999993  0.25117771  1.0
  Mn  Mn3  1  0.99998932  0.50000007  0.25117771  1.0
  Mn  Mn4  1  0.49998006  0.00000000  0.74880144  1.0
  Mn  Mn5  1  0.49999025  0.49999993  0.74882229  1.0
  Mn  Mn6  1  0.99998932  0.50000007  0.74882229  1.0
  Ge  Ge7  1  0.33330822  0.66662937  0.00000000  1.0
  Ge  Ge8  1  0.66667985  0.33337063  0.00000000  1.0
  Ge  Ge9  1  0.33321448  0.66649655  0.50000000  1.0
  Ge  Ge10  1  0.66671793  0.33350345  0.50000000  1.0
  Ge  Ge11  1  0.99998294  0.00000000  0.34239328  1.0
  Ge  Ge12  1  0.99998294  0.00000000  0.65760672  1.0

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