Lu(MnSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103835 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Lu(MnSn)6

MP-ID

mp-1103835

Elements

Sites

Density

8.7538

g/cm³

Volume

230.83

Å³

Cell a

5.4425

Cell b

5.4425

Cell c

8.9985

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
9.83	8.9985	3.0	(0,0,0,1)
18.83	4.7133	1.3	(1,0,-1,0)
19.73	4.4993	6.2	(0,0,0,2)
21.28	4.1752	2.7	(1,0,-1,1)
27.40	3.2545	3.4	(1,0,-1,2)
29.79	2.9995	11.2	(0,0,0,3)
32.91	2.7212	100.0	(2,-1,-1,0)
35.47	2.5305	46.6	(1,0,-1,3)
38.19	2.3567	9.2	(2,-2,0,0)
38.19	2.3567	18.5	(2,0,-2,0)
38.67	2.3285	57.7	(2,-1,-1,2)
38.67	2.3285	28.9	(1,1,-2,2)
40.08	2.2496	24.4	(0,0,0,4)
43.34	2.0876	14.0	(2,-2,0,2)
43.34	2.0876	28.1	(2,0,-2,2)
44.63	2.0302	12.0	(1,0,-1,4)
44.98	2.0154	16.1	(2,-1,-1,3)
44.98	2.0154	8.1	(1,1,-2,3)
49.17	1.8531	17.2	(2,0,-2,3)
52.80	1.7339	11.2	(2,-1,-1,4)
52.80	1.7339	5.6	(1,1,-2,4)
58.77	1.5711	6.7	(3,-3,0,0)
58.77	1.5711	13.5	(3,0,-3,0)
60.44	1.5317	13.6	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.12789

eV/atom

Energy/atom

-6.55491

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5549

eV/atom

Volume/atom

17.76

Å³

c/a Ratio

1.6534

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.7948

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055430

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

1.5949

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2356

smaller = more stable mixing

VEC

5.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadapkt aaadnmtk aaadrleh aaaetxwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103835

Reference Citation

The crystal structure and related material properties of Lu(MnSn)6 were obtained from the Materials Project database (MP-ID: mp-1103835, 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_Lu(MnSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44245896
_cell_length_b   5.44245896
_cell_length_c   8.99853100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(MnSn)6
_chemical_formula_sum   'Lu1 Mn6 Sn6'
_cell_volume   230.83014472
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.75214200  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.75214200  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.75214200  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.24785800  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.24785800  1.0
  Mn  Mn6  1  0.00000000  0.50000000  0.24785800  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn8  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66848100  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.33151900  1.0

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