Cs(MoSe)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104663 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Cs(MoSe)3

MP-ID

mp-1104663

Elements

Sites

Density

5.8907

g/cm³

Volume

370.75

Å³

Cell a

9.7543

Cell b

9.7542

Cell c

4.4997

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
10.47	8.4476	100.0	(1,-1,0,0)
10.47	8.4470	99.9	(1,0,-1,0)
10.47	8.4470	100.0	(0,1,-1,0)
18.19	4.8771	8.9	(2,-1,-1,0)
18.19	4.8771	8.9	(1,-2,1,0)
18.19	4.8768	8.9	(1,1,-2,0)
21.03	4.2238	6.2	(2,-2,0,0)
21.03	4.2235	6.2	(2,0,-2,0)
21.03	4.2235	6.2	(0,2,-2,0)
22.39	3.9714	9.8	(1,-1,0,1)
22.39	3.9714	9.8	(1,0,-1,1)
22.39	3.9714	9.8	(0,1,-1,1)
26.96	3.3072	12.2	(2,-1,-1,1)
26.96	3.3072	12.2	(1,-2,1,1)
26.96	3.3071	12.2	(1,1,-2,1)
27.94	3.1929	1.4	(3,-2,-1,0)
27.94	3.1929	19.2	(2,-3,1,0)
27.95	3.1928	19.2	(3,-1,-2,0)
27.95	3.1928	1.4	(1,-3,2,0)
27.95	3.1926	1.4	(2,1,-3,0)
27.95	3.1926	19.2	(1,2,-3,0)
28.99	3.0796	16.6	(2,-2,0,1)
29.00	3.0795	16.6	(2,0,-2,1)
29.00	3.0795	16.6	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-0.92651

eV/atom

Energy/atom

-7.20260

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7602

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

0.4613

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5766

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.429

Related Tasks

Related computation task IDs (5)

aaadnfmy aaadqzgq aaaellnu aaaeucxo aaafcdmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104663

Reference Citation

The crystal structure and related material properties of Cs(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1104663, 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_Cs(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75424783
_cell_length_b   9.75418213
_cell_length_c   4.49971743
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00466833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(MoSe)3
_chemical_formula_sum   'Cs2 Mo6 Se6'
_cell_volume   370.74908561
_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
  Cs  Cs0  1  0.33335129  0.66668141  0.25000000  1.0
  Cs  Cs1  1  0.66669317  0.33334080  0.75000000  1.0
  Mo  Mo2  1  0.14286008  0.16685654  0.25000000  1.0
  Mo  Mo3  1  0.85718912  0.83313620  0.75000000  1.0
  Mo  Mo4  1  0.83311379  0.97590792  0.25000000  1.0
  Mo  Mo5  1  0.02399722  0.85716171  0.25000000  1.0
  Mo  Mo6  1  0.97595689  0.14282074  0.75000000  1.0
  Mo  Mo7  1  0.16685014  0.02398856  0.75000000  1.0
  Se  Se8  1  0.95089050  0.28428289  0.25000000  1.0
  Se  Se9  1  0.04907606  0.71575816  0.75000000  1.0
  Se  Se10  1  0.71572148  0.66667533  0.25000000  1.0
  Se  Se11  1  0.33335891  0.04909850  0.25000000  1.0
  Se  Se12  1  0.66664407  0.95090211  0.75000000  1.0
  Se  Se13  1  0.28429729  0.33338814  0.75000000  1.0

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