In(Mo3Se4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-992066 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

In(Mo3Se4)2

MP-ID

mp-992066

Elements

Sites

Density

7.2426

g/cm³

Volume

303.13

Å³

Cell a

5.5936

Cell b

7.9105

Cell c

7.9105

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-1

Point Group

-1

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
12.92	6.8507	91.3	(0,1,-1,-1)
15.84	5.5936	22.8	(1,0,-1,0)
20.50	4.3328	35.5	(1,1,-2,-1)
22.48	3.9553	30.0	(0,1,-1,-2)
26.01	3.4254	8.6	(0,2,-2,-2)
27.62	3.2295	46.1	(1,-1,0,2)
27.62	3.2295	34.5	(1,2,-3,-1)
30.60	2.9212	49.6	(1,2,-3,-2)
30.60	2.9212	18.0	(1,2,-3,0)
32.00	2.7968	1.0	(2,0,-2,0)
34.64	2.5893	67.0	(0,2,-2,-3)
38.30	2.3498	100.0	(1,2,-3,-3)
39.46	2.2836	40.7	(0,3,-3,-3)
41.69	2.1664	11.6	(2,2,-4,-2)
42.77	2.1142	24.4	(1,3,-4,-3)
45.89	1.9776	3.7	(0,2,-2,-4)
47.87	1.9001	48.1	(0,3,-3,-4)
48.85	1.8645	3.6	(1,2,-3,-4)
48.85	1.8645	7.9	(1,4,-5,-2)
50.75	1.7991	9.1	(1,3,-4,-4)
50.75	1.7991	88.6	(1,4,-5,-3)
51.68	1.7689	6.0	(2,3,-5,-3)
53.50	1.7127	1.2	(0,4,-4,-4)
54.40	1.6865	12.6	(3,1,-4,-2)

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Energy Properties

Formation Energy/atom

0.94876

eV/atom

Energy/atom

-18.61810

eV/atom

Energy above Hull

1.5640

eV/atom

Uncorrected Energy

-5.3614

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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

Se · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

2.7589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2395

smaller = more stable mixing

VEC

4.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacelok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-992066

Reference Citation

The crystal structure and related material properties of In(Mo3Se4)2 were obtained from the Materials Project database (MP-ID: mp-992066, 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_In(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59359000
_cell_length_b   7.91053100
_cell_length_c   7.91053142
_cell_angle_alpha   120.00000242
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In(Mo3Se4)2
_chemical_formula_sum   'In1 Mo6 Se8'
_cell_volume   303.13253261
_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
  In  In0  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.56094700  0.57891600  0.75982400  1.0
  Mo  Mo2  1  0.24017600  0.43905300  0.57891600  1.0
  Mo  Mo3  1  0.42108400  0.75982400  0.43905300  1.0
  Mo  Mo4  1  0.43905300  0.42108400  0.24017600  1.0
  Mo  Mo5  1  0.75982400  0.56094700  0.42108400  1.0
  Mo  Mo6  1  0.57891600  0.24017600  0.56094700  1.0
  Se  Se7  1  0.38518200  0.25705100  0.87904500  1.0
  Se  Se8  1  0.12095500  0.61481800  0.25705100  1.0
  Se  Se9  1  0.74294900  0.87904500  0.61481800  1.0
  Se  Se10  1  0.61481800  0.74294900  0.12095500  1.0
  Se  Se11  1  0.87904500  0.38518200  0.74294900  1.0
  Se  Se12  1  0.25705100  0.12095500  0.38518200  1.0
  Se  Se13  1  0.24368900  0.75631100  0.75631100  1.0
  Se  Se14  1  0.75631100  0.24368900  0.24368900  1.0

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