NaLuH9W

高熵材料 HEA

MP-ID: mp-3293447 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NaLuH9W

MP-ID

mp-3293447

Elements

Sites

Density

6.5547

g/cm³

Volume

297.06

Å³

Cell a

8.3273

Cell b

8.3273

Cell c

4.9466

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
12.27	7.2117	19.4	(1,0,-1,0)
17.93	4.9466	64.4	(0,0,0,1)
21.34	4.1637	64.9	(2,-1,-1,0)
21.79	4.0792	25.6	(1,0,-1,1)
24.69	3.6058	3.9	(2,0,-2,0)
28.01	3.1854	58.0	(2,-1,-1,1)
30.68	2.9138	84.7	(2,0,-2,1)
32.86	2.7258	10.3	(3,-1,-2,0)
32.86	2.7258	20.5	(2,1,-3,0)
36.32	2.4733	35.3	(0,0,0,2)
37.41	2.4039	53.1	(3,0,-3,0)
37.68	2.3873	100.0	(3,-1,-2,1)
38.48	2.3395	2.5	(1,0,-1,2)
41.78	2.1621	11.5	(3,0,-3,1)
41.78	2.1621	5.8	(0,3,-3,1)
42.51	2.1264	21.1	(2,-1,-1,2)
43.47	2.0818	6.3	(4,-2,-2,0)
44.42	2.0396	1.7	(2,0,-2,2)
45.34	2.0002	2.2	(4,-1,-3,0)
45.34	2.0002	1.1	(1,3,-4,0)
47.38	1.9188	1.1	(2,2,-4,1)
49.13	1.8543	1.9	(3,1,-4,1)
49.78	1.8317	20.5	(3,-1,-2,2)
50.63	1.8029	5.2	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.30437

eV/atom

Energy/atom

-10.64670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6467

eV/atom

Volume/atom

8.25

Å³

c/a Ratio

0.5940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3187

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9587

J/mol·K

Ω Parameter

5.6585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

102.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4239

smaller = more stable mixing

VEC

1.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293447

Reference Citation

The crystal structure and related material properties of NaLuH9W were obtained from the Materials Project database (MP-ID: mp-3293447, 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_NaLuH9W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32732553
_cell_length_b   8.32732461
_cell_length_c   4.94657756
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLuH9W
_chemical_formula_sum   'Na3 Lu3 H27 W3'
_cell_volume   297.06157222
_cell_formula_units_Z   3
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
  Na  Na0  1  1.00000000  0.60368316  0.00000000  1.0
  Na  Na1  1  0.39631684  0.39631684  0.00000000  1.0
  Na  Na2  1  0.60368316  0.00000000  0.00000000  1.0
  Lu  Lu3  1  1.00000000  0.26205215  0.50000000  1.0
  Lu  Lu4  1  0.73794785  0.73794785  0.50000000  1.0
  Lu  Lu5  1  0.26205215  0.00000000  0.50000000  1.0
  H  H6  1  0.82708844  0.34578996  0.74727007  1.0
  H  H7  1  0.65421004  0.48129748  0.74727007  1.0
  H  H8  1  0.51870252  0.17291156  0.74727007  1.0
  H  H9  1  0.17291156  0.51870252  0.25272993  1.0
  H  H10  1  0.51870252  0.17291156  0.25272993  1.0
  H  H11  1  0.82708844  0.34578996  0.25272993  1.0
  H  H12  1  0.65421004  0.48129748  0.25272993  1.0
  H  H13  1  0.34578996  0.82708844  0.74727007  1.0
  H  H14  1  0.48129748  0.65421004  0.74727007  1.0
  H  H15  1  0.21253010  0.00000000  0.00000000  1.0
  H  H16  1  0.78746990  0.78746990  0.00000000  1.0
  H  H17  1  0.00000000  0.21253010  0.00000000  1.0
  H  H18  1  0.84524237  0.00000000  0.26818825  1.0
  H  H19  1  0.15475763  0.15475763  0.73181175  1.0
  H  H20  1  1.00000000  0.84524237  0.73181175  1.0
  H  H21  1  1.00000000  0.84524237  0.26818825  1.0
  H  H22  1  0.15475763  0.15475763  0.26818825  1.0
  H  H23  1  0.84524237  0.00000000  0.73181175  1.0
  H  H24  1  0.13585329  0.69421266  0.50000000  1.0
  H  H25  1  0.55835837  0.86414671  0.50000000  1.0
  H  H26  1  0.30578734  0.44164163  0.50000000  1.0
  H  H27  1  0.44164163  0.30578734  0.50000000  1.0
  H  H28  1  0.86414671  0.55835837  0.50000000  1.0
  H  H29  1  0.69421266  0.13585329  0.50000000  1.0
  H  H30  1  0.17291156  0.51870252  0.74727007  1.0
  H  H31  1  0.34578996  0.82708844  0.25272993  1.0
  H  H32  1  0.48129748  0.65421004  0.25272993  1.0
  W  W33  1  0.66666700  0.33333300  0.50000000  1.0
  W  W34  1  0.33333300  0.66666700  0.50000000  1.0
  W  W35  1  0.00000000  0.00000000  0.00000000  1.0

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