Cs(TeMo)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104612 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Cs(TeMo)3

MP-ID

mp-1104612

Elements

Sites

Density

5.7575

g/cm³

Volume

463.49

Å³

Cell a

4.6309

Cell b

10.7520

Cell c

10.7544

α Angle

120.05

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

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
9.49	9.3150	100.0	(0,1,-1,-1)
9.50	9.3087	98.9	(0,0,0,1)
9.50	9.3066	99.2	(0,1,-1,0)
16.49	5.3772	2.0	(0,1,-1,-2)
16.49	5.3760	1.9	(0,2,-2,-1)
16.50	5.3724	1.9	(0,1,-1,1)
19.06	4.6575	3.5	(0,2,-2,-2)
19.07	4.6543	3.4	(0,0,0,2)
19.07	4.6533	3.5	(0,2,-2,0)
21.43	4.1467	9.5	(1,1,-2,-1)
21.43	4.1462	9.6	(1,0,-1,1)
21.43	4.1460	9.5	(1,1,-2,0)
25.30	3.5206	5.0	(0,2,-2,-3)
25.30	3.5201	7.0	(0,3,-3,-2)
25.30	3.5196	6.9	(0,1,-1,-3)
25.31	3.5187	4.9	(0,3,-3,-1)
25.32	3.5173	5.0	(0,1,-1,2)
25.32	3.5170	6.9	(0,2,-2,1)
25.38	3.5090	34.4	(1,1,-2,-2)
25.39	3.5087	34.4	(1,2,-3,-1)
25.39	3.5076	34.6	(1,1,-2,1)
27.15	3.2839	6.9	(1,2,-3,-2)
27.16	3.2828	6.8	(1,0,-1,2)
27.17	3.2824	6.9	(1,2,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.48673

eV/atom

Energy/atom

-6.61171

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-6.6117

eV/atom

Volume/atom

33.11

Å³

c/a Ratio

2.3223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

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

Te · 0.429

Element Family

Metalloid-Nonmetal

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

26.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4697

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

0.474

Family

Te-rich Multi-Component

Matrix Element

Te · 0.429

Related Tasks

Related computation task IDs (1)

aaadzrtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104612

Reference Citation

The crystal structure and related material properties of Cs(TeMo)3 were obtained from the Materials Project database (MP-ID: mp-1104612, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cs(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63090000
_cell_length_b   10.75200957
_cell_length_c   10.75437470
_cell_angle_alpha   120.05208824
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(TeMo)3
_chemical_formula_sum   'Cs2 Te6 Mo6'
_cell_volume   463.49243557
_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  0.75000000  0.66692500  0.33362600  1.0
  Cs  Cs1  1  0.25000000  0.33307500  0.66637400  1.0
  Te  Te2  1  0.75000000  0.69299300  0.69770000  1.0
  Te  Te3  1  0.75000000  0.30199900  0.99559600  1.0
  Te  Te4  1  0.75000000  0.00485300  0.30663300  1.0
  Te  Te5  1  0.25000000  0.30700700  0.30230000  1.0
  Te  Te6  1  0.25000000  0.69800100  0.00440400  1.0
  Te  Te7  1  0.25000000  0.99514700  0.69336700  1.0
  Mo  Mo8  1  0.75000000  0.99838000  0.85581000  1.0
  Mo  Mo9  1  0.75000000  0.14437000  0.14279300  1.0
  Mo  Mo10  1  0.75000000  0.85733900  0.00142200  1.0
  Mo  Mo11  1  0.25000000  0.00162000  0.14419000  1.0
  Mo  Mo12  1  0.25000000  0.85563000  0.85720700  1.0
  Mo  Mo13  1  0.25000000  0.14266100  0.99857800  1.0

Get direct link