LuMg(NbSe2)6

High-Entropy Materials HEA

MP-ID: mp-3296504 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LuMg(NbSe2)6

MP-ID

mp-3296504

Elements

Sites

Density

6.4309

g/cm³

Volume

440.05

Å³

Cell a

6.0913

Cell b

6.0913

Cell c

13.6946

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
6.45	13.6946	8.7	(0,0,0,1)
12.93	6.8473	31.2	(0,0,0,2)
16.81	5.2752	9.2	(1,0,-1,0)
18.02	4.9227	10.0	(1,0,-1,1)
19.45	4.5649	1.4	(0,0,0,3)
21.26	4.1789	12.9	(1,0,-1,2)
25.81	3.4519	4.2	(1,0,-1,3)
26.03	3.4237	1.1	(0,0,0,4)
29.32	3.0457	6.4	(2,-1,-1,0)
30.06	2.9730	34.6	(2,-1,-1,1)
30.06	2.9730	17.3	(1,1,-2,1)
31.14	2.8719	5.8	(1,0,-1,4)
32.17	2.7828	14.4	(2,-1,-1,2)
33.99	2.6376	2.7	(2,0,-2,0)
34.63	2.5900	1.4	(2,0,-2,1)
35.43	2.5335	30.1	(2,-1,-1,3)
36.51	2.4613	1.1	(2,-2,0,2)
36.51	2.4613	2.1	(2,0,-2,2)
36.98	2.4308	1.8	(1,0,-1,5)
39.46	2.2838	1.3	(2,0,-2,3)
39.61	2.2756	100.0	(2,-1,-1,4)
43.19	2.0948	1.9	(1,0,-1,6)
43.30	2.0895	1.4	(2,0,-2,4)
44.49	2.0366	19.0	(2,-1,-1,5)

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Energy Properties

Formation Energy/atom

-1.21280

eV/atom

Energy/atom

-19.33242

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3324

eV/atom

Volume/atom

22.00

Å³

c/a Ratio

2.2482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

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

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

45.4523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5105

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296504

Reference Citation

The crystal structure and related material properties of LuMg(NbSe2)6 were obtained from the Materials Project database (MP-ID: mp-3296504, 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_LuMg(NbSe2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09132250
_cell_length_b   6.09132243
_cell_length_c   13.69462776
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuMg(NbSe2)6
_chemical_formula_sum   'Lu1 Mg1 Nb6 Se12'
_cell_volume   440.05202172
_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
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.33333300  0.66666700  0.25453896  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.25360165  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.74639835  1.0
  Nb  Nb5  1  0.33333300  0.66666700  0.74546104  1.0
  Nb  Nb6  1  0.66666700  0.33333300  0.74546104  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.25453896  1.0
  Se  Se8  1  0.00000000  0.66226312  0.62479906  1.0
  Se  Se9  1  0.00000000  0.66108106  0.86772245  1.0
  Se  Se10  1  1.00000000  0.33891894  0.13227755  1.0
  Se  Se11  1  1.00000000  0.33773688  0.37520094  1.0
  Se  Se12  1  0.33773688  0.33773688  0.62479906  1.0
  Se  Se13  1  0.33891894  0.33891894  0.86772245  1.0
  Se  Se14  1  0.66108106  0.66108106  0.13227755  1.0
  Se  Se15  1  0.66226312  0.66226312  0.37520094  1.0
  Se  Se16  1  0.33891894  1.00000000  0.13227755  1.0
  Se  Se17  1  0.33773688  1.00000000  0.37520094  1.0
  Se  Se18  1  0.66226312  0.00000000  0.62479906  1.0
  Se  Se19  1  0.66108106  0.00000000  0.86772245  1.0

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