CaTb5(Si3Os)8

High-Entropy Materials HEA

MP-ID: mp-3294386 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CaTb5(Si3Os)8

MP-ID

mp-3294386

Elements

Sites

Density

8.1906

g/cm³

Volume

614.41

Å³

Cell a

10.1057

Cell b

10.1057

Cell c

8.1519

α Angle

89.93

β Angle

90.07

γ Angle

132.44

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
9.56	9.2476	22.4	(1,-1,0)
10.85	8.1519	4.9	(0,0,1)
11.87	7.4582	8.0	(1,0,0)
14.48	6.1191	2.6	(1,-1,-1)
14.49	6.1111	2.5	(1,-1,1)
16.10	5.5042	15.7	(1,0,-1)
16.11	5.5012	15.6	(1,0,1)
18.04	4.9169	3.0	(2,-1,0)
19.20	4.6238	86.1	(2,-2,0)
21.09	4.2123	76.4	(2,-1,-1)
21.11	4.2083	76.0	(2,-1,1)
21.81	4.0759	25.5	(0,0,2)
21.81	4.0752	25.7	(1,1,0)
23.85	3.7316	4.1	(1,-1,-2)
23.86	3.7291	8.1	(2,0,0)
23.87	3.7279	3.9	(1,-1,2)
24.42	3.6451	23.9	(1,1,1)
24.89	3.5775	12.9	(1,0,-2)
24.90	3.5759	17.0	(0,1,-2)
24.90	3.5759	17.0	(1,0,2)
26.27	3.3918	9.7	(0,2,1)
26.27	3.3918	9.7	(2,0,-1)
26.29	3.3905	21.9	(2,0,1)
26.46	3.3684	1.0	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.59042

eV/atom

Energy/atom

-21.58049

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5805

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

0.8067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

Si · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.632

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1548

J/mol·K

Ω Parameter

3.1514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3466

smaller = more stable mixing

VEC

5.447

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7075

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294386

Reference Citation

The crystal structure and related material properties of CaTb5(Si3Os)8 were obtained from the Materials Project database (MP-ID: mp-3294386, 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_CaTb5(Si3Os)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10567181
_cell_length_b   10.10567248
_cell_length_c   8.15189439
_cell_angle_alpha   89.93080096
_cell_angle_beta   90.06920085
_cell_angle_gamma   132.43652700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb5(Si3Os)8
_chemical_formula_sum   'Ca1 Tb5 Si24 Os8'
_cell_volume   614.41220202
_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
  Ca  Ca0  1  0.50131978  0.00131978  0.75000000  1.0
  Tb  Tb1  1  0.50026444  0.50027523  0.50025280  1.0
  Tb  Tb2  1  0.00027523  0.00026444  0.99974720  1.0
  Tb  Tb3  1  0.99959114  0.49959114  0.25000000  1.0
  Tb  Tb4  1  0.49815314  0.99815314  0.25000000  1.0
  Tb  Tb5  1  0.00192982  0.50192982  0.75000000  1.0
  Si  Si6  1  0.79381987  0.20424561  0.50085927  1.0
  Si  Si7  1  0.29587443  0.70677747  0.99828706  1.0
  Si  Si8  1  0.20677747  0.79587443  0.50171294  1.0
  Si  Si9  1  0.70424561  0.29381987  0.99914073  1.0
  Si  Si10  1  0.33278971  0.33538848  0.83387560  1.0
  Si  Si11  1  0.66481285  0.66834204  0.16578006  1.0
  Si  Si12  1  0.16834204  0.16481285  0.33421994  1.0
  Si  Si13  1  0.83538848  0.83278971  0.66612440  1.0
  Si  Si14  1  0.11934165  0.88443255  0.72728449  1.0
  Si  Si15  1  0.11333027  0.87933426  0.27418165  1.0
  Si  Si16  1  0.61277867  0.37881012  0.22630947  1.0
  Si  Si17  1  0.62288324  0.38805484  0.77265411  1.0
  Si  Si18  1  0.87881012  0.11277867  0.27369053  1.0
  Si  Si19  1  0.88805484  0.12288324  0.72734589  1.0
  Si  Si20  1  0.38443255  0.61934165  0.77271551  1.0
  Si  Si21  1  0.37933426  0.61333027  0.22581835  1.0
  Si  Si22  1  0.34421633  0.10954720  0.50342149  1.0
  Si  Si23  1  0.89083586  0.65669521  0.49570232  1.0
  Si  Si24  1  0.38994578  0.15499056  0.00634900  1.0
  Si  Si25  1  0.84307425  0.60948668  0.99452047  1.0
  Si  Si26  1  0.65499056  0.88994578  0.49365100  1.0
  Si  Si27  1  0.10948668  0.34307425  0.50547953  1.0
  Si  Si28  1  0.60954720  0.84421633  0.99657851  1.0
  Si  Si29  1  0.15669521  0.39083586  0.00429768  1.0
  Os  Os30  1  0.67029454  0.33239455  0.49835257  1.0
  Os  Os31  1  0.16633905  0.82941404  0.00232625  1.0
  Os  Os32  1  0.32941404  0.66633905  0.49767375  1.0
  Os  Os33  1  0.83239455  0.17029454  0.00164743  1.0
  Os  Os34  1  0.12746041  0.12753746  0.62805608  1.0
  Os  Os35  1  0.87217350  0.87304096  0.37252385  1.0
  Os  Os36  1  0.37304096  0.37217350  0.12747615  1.0
  Os  Os37  1  0.62753746  0.62746041  0.87194392  1.0

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