Nd(MnGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104674 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Nd(MnGe)6

MP-ID

mp-1104674

Elements

Sites

Density

7.8070

g/cm³

Volume

193.49

Å³

Cell a

5.2267

Cell b

5.2270

Cell c

8.1780

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
10.82	8.1780	8.5	(0,0,0,1)
19.61	4.5266	1.4	(1,0,-1,0)
21.73	4.0890	1.7	(0,0,0,2)
22.45	3.9606	4.3	(0,1,-1,1)
22.45	3.9604	8.7	(1,0,-1,1)
29.44	3.0344	2.0	(0,1,-1,2)
29.44	3.0343	3.9	(1,0,-1,2)
32.86	2.7260	22.2	(0,0,0,3)
34.31	2.6135	100.0	(1,1,-2,0)
34.31	2.6133	50.0	(2,-1,-1,0)
36.08	2.4895	2.6	(1,1,-2,1)
36.08	2.4893	1.3	(2,-1,-1,1)
38.55	2.3353	25.1	(0,1,-1,3)
38.55	2.3352	50.2	(1,0,-1,3)
39.83	2.2634	32.3	(0,2,-2,0)
39.83	2.2633	32.3	(2,0,-2,0)
39.83	2.2633	32.3	(2,-2,0,0)
40.98	2.2021	66.6	(1,1,-2,2)
40.98	2.2021	66.6	(1,-2,1,2)
40.99	2.2020	66.6	(2,-1,-1,2)
44.30	2.0445	45.2	(0,0,0,4)
45.82	1.9803	28.0	(0,2,-2,2)
45.82	1.9802	28.0	(2,0,-2,2)
45.82	1.9802	28.0	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.28148

eV/atom

Energy/atom

-7.01059

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0106

eV/atom

Volume/atom

14.88

Å³

c/a Ratio

1.5647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.7626

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.060790

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

0.9783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2791

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeahju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104674

Reference Citation

The crystal structure and related material properties of Nd(MnGe)6 were obtained from the Materials Project database (MP-ID: mp-1104674, 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_Nd(MnGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22668972
_cell_length_b   5.22703643
_cell_length_c   8.17795500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99779863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(MnGe)6
_chemical_formula_sum   'Nd1 Mn6 Ge6'
_cell_volume   193.49387776
_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
  Nd  Nd0  1  0.00002100  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.49999800  0.00000000  0.25228200  1.0
  Mn  Mn2  1  0.49997800  0.49999600  0.25227400  1.0
  Mn  Mn3  1  0.99998200  0.50000400  0.25227400  1.0
  Mn  Mn4  1  0.49999800  0.00000000  0.74771800  1.0
  Mn  Mn5  1  0.49997800  0.49999600  0.74772600  1.0
  Mn  Mn6  1  0.99998200  0.50000400  0.74772600  1.0
  Ge  Ge7  1  0.33333600  0.66673100  0.00000000  1.0
  Ge  Ge8  1  0.66660500  0.33326900  0.00000000  1.0
  Ge  Ge9  1  0.33333600  0.66665300  0.50000000  1.0
  Ge  Ge10  1  0.66668300  0.33334700  0.50000000  1.0
  Ge  Ge11  1  0.99995300  0.00000000  0.34755600  1.0
  Ge  Ge12  1  0.99995300  0.00000000  0.65244400  1.0

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