Sm(MnGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104498 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sm(MnGe)6

MP-ID

mp-1104498

Elements

Sites

Density

7.9390

g/cm³

Volume

191.56

Å³

Cell a

5.2083

Cell b

5.2081

Cell c

8.1545

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

Yes

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
10.85	8.1545	8.2	(0,0,0,1)
19.68	4.5105	1.4	(1,0,-1,0)
21.80	4.0773	1.4	(0,0,0,2)
22.53	3.9469	7.7	(1,0,-1,1)
22.53	3.9468	3.8	(0,1,-1,1)
29.53	3.0247	3.3	(1,0,-1,2)
29.53	3.0246	1.7	(0,1,-1,2)
32.95	2.7182	16.6	(0,0,0,3)
34.44	2.6042	37.8	(2,-1,-1,0)
34.44	2.6040	37.8	(1,1,-2,0)
34.44	2.6040	37.8	(1,-2,1,0)
36.21	2.4807	1.1	(2,-1,-1,1)
36.21	2.4806	2.3	(1,1,-2,1)
38.68	2.3281	39.2	(1,0,-1,3)
38.68	2.3281	19.6	(0,1,-1,3)
39.98	2.2552	48.8	(2,0,-2,0)
39.98	2.2551	24.4	(0,2,-2,0)
41.13	2.1947	50.0	(2,-1,-1,2)
41.13	2.1946	100.0	(1,1,-2,2)
41.55	2.1736	1.4	(2,0,-2,1)
44.44	2.0386	34.3	(0,0,0,4)
45.99	1.9735	40.6	(2,0,-2,2)
45.99	1.9734	20.3	(0,2,-2,2)
48.41	1.8804	10.3	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.29936

eV/atom

Energy/atom

-7.02465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0247

eV/atom

Volume/atom

14.74

Å³

c/a Ratio

1.5657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.6704

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.060920

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

2.8413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2743

smaller = more stable mixing

VEC

5.538

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)

aaaeakzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104498

Reference Citation

The crystal structure and related material properties of Sm(MnGe)6 were obtained from the Materials Project database (MP-ID: mp-1104498, 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_Sm(MnGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20831826
_cell_length_b   5.20808995
_cell_length_c   8.15453700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00144947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(MnGe)6
_chemical_formula_sum   'Sm1 Mn6 Ge6'
_cell_volume   191.55768792
_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
  Sm  Sm0  1  0.00001200  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.49995600  0.00000000  0.25158200  1.0
  Mn  Mn2  1  0.50002800  0.50004200  0.25160300  1.0
  Mn  Mn3  1  0.99998600  0.49995800  0.25160300  1.0
  Mn  Mn4  1  0.49995600  0.00000000  0.74841800  1.0
  Mn  Mn5  1  0.50002800  0.50004200  0.74839700  1.0
  Mn  Mn6  1  0.99998600  0.49995800  0.74839700  1.0
  Ge  Ge7  1  0.33335200  0.66672900  0.00000000  1.0
  Ge  Ge8  1  0.66662400  0.33327100  0.00000000  1.0
  Ge  Ge9  1  0.33335100  0.66674000  0.50000000  1.0
  Ge  Ge10  1  0.66661100  0.33326000  0.50000000  1.0
  Ge  Ge11  1  0.99995500  0.00000000  0.34657400  1.0
  Ge  Ge12  1  0.99995500  0.00000000  0.65342600  1.0

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