Mg3(Mo3Se4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-938238 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3(Mo3Se4)4

MP-ID

mp-938238

Elements

Sites

Density

6.1848

g/cm³

Volume

667.87

Å³

Cell a

13.8682

Cell b

6.9917

Cell c

6.9498

α Angle

93.12

β Angle

95.25

γ Angle

94.30

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

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
6.42	13.7654	100.0	(1,0,0)
12.82	6.9075	21.4	(0,0,1)
12.86	6.8827	7.8	(2,0,0)
13.78	6.4259	1.8	(1,0,-1)
17.29	5.1277	4.0	(2,0,-1)
19.06	4.6572	3.4	(2,0,1)
19.34	4.5885	1.6	(3,0,0)
22.21	4.0032	6.5	(3,0,-1)
24.30	3.6635	8.7	(3,0,1)
25.60	3.4793	4.6	(0,2,0)
25.80	3.4537	1.6	(0,0,2)
25.99	3.4285	1.2	(1,0,-2)
27.22	3.2765	3.6	(1,0,2)
27.77	3.2129	2.2	(2,0,-2)
27.83	3.2054	1.4	(4,0,-1)
29.69	3.0092	3.4	(2,2,0)
30.04	2.9746	1.1	(2,0,2)
30.85	2.8982	2.6	(2,-2,-1)
30.88	2.8961	7.2	(3,0,-2)
30.98	2.8864	2.4	(3,-2,0)
31.27	2.8604	4.2	(2,2,-1)
32.52	2.7531	1.1	(5,0,0)
33.60	2.6673	1.6	(2,2,1)
33.76	2.6546	18.3	(3,-2,1)

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Energy Properties

Formation Energy/atom

2.59085

eV/atom

Energy/atom

-3.56960

eV/atom

Energy above Hull

3.5000

eV/atom

Uncorrected Energy

-3.3260

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

0.5011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0440

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.516

Element Family

Metalloid-Nonmetal

Solute Fraction

0.484

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9348

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7716

J/mol·K

Ω Parameter

15.2898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3664

smaller = more stable mixing

VEC

4.581

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8509

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbjyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-938238

Reference Citation

The crystal structure and related material properties of Mg3(Mo3Se4)4 were obtained from the Materials Project database (MP-ID: mp-938238, 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_Mg3(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.86824100
_cell_length_b   6.99164747
_cell_length_c   6.94977658
_cell_angle_alpha   93.11872634
_cell_angle_beta   95.24694666
_cell_angle_gamma   94.30119305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(Mo3Se4)4
_chemical_formula_sum   'Mg3 Mo12 Se16'
_cell_volume   667.87494420
_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
  Mg  Mg0  1  0.04768600  0.31989800  0.95636000  1.0
  Mg  Mg1  1  0.95143600  0.67854000  0.04459000  1.0
  Mg  Mg2  1  0.59417700  0.98954700  0.02631100  1.0
  Mo  Mo3  1  0.41663100  0.12053400  0.54299000  1.0
  Mo  Mo4  1  0.76221300  0.23098400  0.58002400  1.0
  Mo  Mo5  1  0.54827700  0.20835000  0.24306900  1.0
  Mo  Mo6  1  0.45239900  0.29415700  0.75500100  1.0
  Mo  Mo7  1  0.24313600  0.27129900  0.41215800  1.0
  Mo  Mo8  1  0.58785700  0.38214300  0.45421500  1.0
  Mo  Mo9  1  0.41213000  0.61800700  0.54589000  1.0
  Mo  Mo10  1  0.75391300  0.72732500  0.58506600  1.0
  Mo  Mo11  1  0.54511700  0.70614800  0.24184200  1.0
  Mo  Mo12  1  0.45245500  0.79206100  0.76045900  1.0
  Mo  Mo13  1  0.24180100  0.77062400  0.42300100  1.0
  Mo  Mo14  1  0.58289600  0.87934800  0.45638400  1.0
  Se  Se15  1  0.72572800  0.06413100  0.37828600  1.0
  Se  Se16  1  0.62963800  0.14900000  0.86949300  1.0
  Se  Se17  1  0.21871000  0.10381600  0.21929900  1.0
  Se  Se18  1  0.11979800  0.17994100  0.71113300  1.0
  Se  Se19  1  0.87874000  0.31742100  0.28209900  1.0
  Se  Se20  1  0.77688900  0.40216800  0.78295600  1.0
  Se  Se21  1  0.39079800  0.36254900  0.12673900  1.0
  Se  Se22  1  0.27487800  0.43301400  0.62461800  1.0
  Se  Se23  1  0.72149600  0.56648300  0.37064800  1.0
  Se  Se24  1  0.60768400  0.63704800  0.87382200  1.0
  Se  Se25  1  0.22361400  0.59753900  0.21724200  1.0
  Se  Se26  1  0.12197800  0.68273000  0.71914600  1.0
  Se  Se27  1  0.87967000  0.81922800  0.28758800  1.0
  Se  Se28  1  0.79271100  0.89709800  0.77504500  1.0
  Se  Se29  1  0.36223900  0.85221700  0.12731800  1.0
  Se  Se30  1  0.28530500  0.93565400  0.63220600  1.0

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