Ti2Be3Zn(SiO4)3

High-Entropy Materials HEA

MP-ID: mp-1047879 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ti2Be3Zn(SiO4)3

MP-ID

mp-1047879

Elements

Sites

Density

3.4692

g/cm³

Volume

889.20

Å³

Cell a

7.6396

Cell b

8.2037

Cell c

16.3726

α Angle

60.06

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
12.45	7.1090	5.2	(0,1,0)
12.48	7.0949	4.4	(0,1,2)
12.48	7.0939	4.3	(0,0,2)
15.85	5.5908	7.9	(1,1,1)
17.04	5.2043	14.6	(1,1,0)
17.06	5.1988	13.9	(1,1,2)
17.06	5.1984	14.3	(1,0,2)
20.21	4.3944	13.7	(1,1,-1)
20.24	4.3877	12.4	(1,1,3)
21.67	4.1019	45.1	(0,2,2)
21.67	4.1013	45.6	(0,1,-2)
21.71	4.0932	45.6	(0,1,4)
23.29	3.8198	13.6	(2,0,0)
24.13	3.6885	20.6	(2,0,1)
24.63	3.6139	39.1	(1,2,2)
24.64	3.6135	40.0	(1,1,-2)
24.68	3.6079	38.7	(1,1,4)
25.42	3.5038	5.6	(1,2,1)
25.45	3.5004	10.0	(1,2,3)
25.73	3.4628	37.0	(2,1,1)
26.50	3.3633	1.1	(2,1,2)
26.50	3.3632	1.0	(2,0,2)
27.68	3.2228	14.4	(1,2,0)
27.73	3.2175	17.0	(1,2,4)

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Energy Properties

Formation Energy/atom

-2.84156

eV/atom

Energy/atom

-7.79015

eV/atom

Energy above Hull

0.2346

eV/atom

Uncorrected Energy

-7.3976

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

2.1431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0099

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3482

J/mol·K

Ω Parameter

0.1470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8759

smaller = more stable mixing

VEC

4.095

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7734

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedwqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047879

Reference Citation

The crystal structure and related material properties of Ti2Be3Zn(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-1047879, 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_Ti2Be3Zn(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63962300
_cell_length_b   8.20372000
_cell_length_c   16.37259838
_cell_angle_alpha   60.06118487
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Be3Zn(SiO4)3
_chemical_formula_sum   'Ti8 Be12 Zn4 Si12 O48'
_cell_volume   889.19789643
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.44333300  0.66455500  0.08755600  1.0
  Ti  Ti1  1  0.05666700  0.66455500  0.58755600  1.0
  Ti  Ti2  1  0.55666700  0.33544500  0.91244400  1.0
  Ti  Ti3  1  0.94333300  0.33544500  0.41244400  1.0
  Ti  Ti4  1  0.56708200  0.32751400  0.42270000  1.0
  Ti  Ti5  1  0.06708200  0.67248600  0.07730000  1.0
  Ti  Ti6  1  0.43291800  0.67248600  0.57730000  1.0
  Ti  Ti7  1  0.93291800  0.32751400  0.92270000  1.0
  Be  Be8  1  0.85000200  0.31324800  0.76287000  1.0
  Be  Be9  1  0.65631100  0.66679400  0.40503400  1.0
  Be  Be10  1  0.15631100  0.33320600  0.09496600  1.0
  Be  Be11  1  0.34368900  0.33320600  0.59496600  1.0
  Be  Be12  1  0.84368900  0.66679400  0.90503400  1.0
  Be  Be13  1  0.15152700  0.97478400  0.41617100  1.0
  Be  Be14  1  0.65152700  0.02521600  0.08382900  1.0
  Be  Be15  1  0.84847300  0.02521600  0.58382900  1.0
  Be  Be16  1  0.34847300  0.97478400  0.91617100  1.0
  Be  Be17  1  0.64999800  0.31324800  0.26287000  1.0
  Be  Be18  1  0.14999800  0.68675200  0.23713000  1.0
  Be  Be19  1  0.35000200  0.68675200  0.73713000  1.0
  Zn  Zn20  1  0.41691800  0.99712700  0.24994900  1.0
  Zn  Zn21  1  0.91691800  0.00287300  0.25005100  1.0
  Zn  Zn22  1  0.58308200  0.00287300  0.75005100  1.0
  Zn  Zn23  1  0.08308200  0.99712700  0.74994900  1.0
  Si  Si24  1  0.23241800  0.31467900  0.76900000  1.0
  Si  Si25  1  0.73241800  0.68532100  0.73100000  1.0
  Si  Si26  1  0.76758200  0.68532100  0.23100000  1.0
  Si  Si27  1  0.26758200  0.31467900  0.26900000  1.0
  Si  Si28  1  0.73323200  0.96315000  0.92689700  1.0
  Si  Si29  1  0.23323200  0.03685000  0.57310300  1.0
  Si  Si30  1  0.26676800  0.03685000  0.07310300  1.0
  Si  Si31  1  0.76676800  0.96315000  0.42689700  1.0
  Si  Si32  1  0.23258000  0.64413500  0.90722500  1.0
  Si  Si33  1  0.73258000  0.35586500  0.59277500  1.0
  Si  Si34  1  0.76742000  0.35586500  0.09277500  1.0
  Si  Si35  1  0.26742000  0.64413500  0.40722500  1.0
  O  O36  1  0.12945500  0.21387100  0.03890000  1.0
  O  O37  1  0.03878100  0.28151100  0.81903800  1.0
  O  O38  1  0.53878100  0.71848900  0.68096200  1.0
  O  O39  1  0.96121900  0.71848900  0.18096200  1.0
  O  O40  1  0.46121900  0.28151100  0.31903800  1.0
  O  O41  1  0.53640100  0.86752200  0.95600100  1.0
  O  O42  1  0.03640100  0.13247800  0.54399900  1.0
  O  O43  1  0.46359900  0.13247800  0.04399900  1.0
  O  O44  1  0.96359900  0.86752200  0.45600100  1.0
  O  O45  1  0.03350000  0.58850700  0.89028500  1.0
  O  O46  1  0.53350000  0.41149300  0.60971500  1.0
  O  O47  1  0.96650000  0.41149300  0.10971500  1.0
  O  O48  1  0.13034200  0.57573800  0.35232000  1.0
  O  O49  1  0.63034200  0.42426200  0.14768000  1.0
  O  O50  1  0.86965800  0.42426200  0.64768000  1.0
  O  O51  1  0.36965800  0.57573800  0.85232000  1.0
  O  O52  1  0.62945500  0.78612900  0.46110000  1.0
  O  O53  1  0.46650000  0.58850700  0.39028500  1.0
  O  O54  1  0.37054500  0.21387100  0.53890000  1.0
  O  O55  1  0.87054500  0.78612900  0.96110000  1.0
  O  O56  1  0.76349000  0.45653000  0.47633800  1.0
  O  O57  1  0.62528800  0.79447600  0.14497600  1.0
  O  O58  1  0.87471200  0.79447600  0.64497600  1.0
  O  O59  1  0.37471200  0.20552400  0.85502400  1.0
  O  O60  1  0.73748800  0.76286800  0.80597000  1.0
  O  O61  1  0.23748800  0.23713200  0.69403000  1.0
  O  O62  1  0.26251200  0.23713200  0.19403000  1.0
  O  O63  1  0.76251200  0.76286800  0.30597000  1.0
  O  O64  1  0.74509900  0.11390000  0.81369000  1.0
  O  O65  1  0.24509900  0.88610000  0.68631000  1.0
  O  O66  1  0.25490100  0.88610000  0.18631000  1.0
  O  O67  1  0.75490100  0.11390000  0.31369000  1.0
  O  O68  1  0.24015800  0.87147700  0.86903100  1.0
  O  O69  1  0.74015800  0.12852300  0.63096900  1.0
  O  O70  1  0.75984200  0.12852300  0.13096900  1.0
  O  O71  1  0.25984200  0.87147700  0.36903100  1.0
  O  O72  1  0.75545600  0.45382200  0.79809600  1.0
  O  O73  1  0.25545600  0.54617800  0.70190400  1.0
  O  O74  1  0.24454400  0.54617800  0.20190400  1.0
  O  O75  1  0.74454400  0.45382200  0.29809600  1.0
  O  O76  1  0.75862300  0.09069700  0.97956800  1.0
  O  O77  1  0.25862300  0.90930300  0.52043200  1.0
  O  O78  1  0.24137700  0.90930300  0.02043200  1.0
  O  O79  1  0.74137700  0.09069700  0.47956800  1.0
  O  O80  1  0.73651000  0.45653000  0.97633800  1.0
  O  O81  1  0.23651000  0.54347000  0.52366200  1.0
  O  O82  1  0.26349000  0.54347000  0.02366200  1.0
  O  O83  1  0.12528800  0.20552400  0.35502400  1.0

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