Na(MoSe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103846 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Na(MoSe)3

MP-ID

mp-1103846

Elements

Sites

Density

6.0785

g/cm³

Volume

299.24

Å³

Cell a

8.7788

Cell b

8.7772

Cell c

4.4853

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

P6_3/m

Point Group

6/m

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
11.64	7.6029	100.0	(1,-1,0,0)
11.64	7.6009	99.8	(1,0,-1,0)
11.64	7.5995	99.7	(0,1,-1,0)
20.23	4.3894	1.2	(2,-1,-1,0)
20.23	4.3886	1.2	(1,-2,1,0)
20.24	4.3875	1.2	(1,1,-2,0)
23.02	3.8632	1.3	(1,-1,0,1)
23.02	3.8629	1.3	(1,0,-1,1)
23.02	3.8627	1.3	(0,1,-1,1)
23.40	3.8014	2.0	(2,-2,0,0)
23.41	3.8005	2.0	(2,0,-2,0)
23.41	3.7997	2.1	(0,2,-2,0)
28.45	3.1372	7.4	(2,-1,-1,1)
28.45	3.1369	7.4	(1,-2,1,1)
28.46	3.1364	7.3	(1,1,-2,1)
30.83	2.9000	1.8	(2,-2,0,1)
30.84	2.8996	1.8	(2,0,-2,1)
30.84	2.8993	1.8	(0,2,-2,1)
31.12	2.8737	2.0	(3,-2,-1,0)
31.13	2.8733	15.4	(3,-1,-2,0)
31.13	2.8733	15.4	(2,-3,1,0)
31.13	2.8727	2.1	(1,-3,2,0)
31.14	2.8724	2.0	(2,1,-3,0)
31.14	2.8722	15.4	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.74672

eV/atom

Energy/atom

-18.56312

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5631

eV/atom

Volume/atom

21.37

Å³

c/a Ratio

0.5109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.2254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5303

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnhpz aaadtane aaaelmkt aaaetwci aaafingx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103846

Reference Citation

The crystal structure and related material properties of Na(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1103846, 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_Na(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77882209
_cell_length_b   8.77717935
_cell_length_c   4.48533995
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02338483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(MoSe)3
_chemical_formula_sum   'Na2 Mo6 Se6'
_cell_volume   299.23668190
_cell_formula_units_Z   2
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  0.33330615  0.66667230  0.25000100  1.0
  Na  Na1  1  0.66669385  0.33332770  0.75000000  1.0
  Mo  Mo2  1  0.14766593  0.19118847  0.25000100  1.0
  Mo  Mo3  1  0.85233407  0.80881153  0.75000000  1.0
  Mo  Mo4  1  0.80882362  0.95643706  0.25000100  1.0
  Mo  Mo5  1  0.04349344  0.85237212  0.25000100  1.0
  Mo  Mo6  1  0.95650656  0.14762788  0.75000000  1.0
  Mo  Mo7  1  0.19117638  0.04356094  0.75000000  1.0
  Se  Se8  1  0.91362333  0.29504190  0.25000100  1.0
  Se  Se9  1  0.08637667  0.70496010  0.75000000  1.0
  Se  Se10  1  0.70498943  0.61850978  0.25000100  1.0
  Se  Se11  1  0.38154228  0.08664718  0.25000100  1.0
  Se  Se12  1  0.61845872  0.91335282  0.75000000  1.0
  Se  Se13  1  0.29501057  0.38149122  0.75000000  1.0

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