TaTi2(BOs)3

High-Entropy Materials HEA

MP-ID: mp-3293619 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TaTi2(BOs)3

MP-ID

mp-3293619

Elements

Sites

Density

13.7849

g/cm³

Volume

423.93

Å³

Cell a

3.0719

Cell b

8.9396

Cell c

15.4371

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
11.44	7.7361	39.9	(0,1,1)
11.46	7.7185	100.0	(0,0,2)
15.17	5.8422	5.3	(0,1,2)
20.69	4.2934	3.8	(0,2,1)
22.99	3.8680	3.2	(0,2,2)
23.05	3.8593	1.1	(0,0,4)
25.13	3.5432	5.7	(0,1,4)
26.41	3.3745	7.7	(0,2,3)
29.07	3.0719	21.6	(1,0,0)
30.55	2.9259	3.5	(0,3,1)
30.64	2.9183	7.5	(0,1,5)
31.33	2.8551	8.6	(1,1,1)
32.20	2.7799	19.4	(0,3,2)
32.94	2.7190	34.1	(1,1,2)
34.87	2.5729	5.2	(0,0,6)
35.33	2.5403	7.4	(0,2,5)
35.46	2.5317	17.1	(1,2,0)
35.48	2.5298	4.6	(1,1,3)
35.95	2.4983	16.8	(1,2,1)
36.34	2.4725	32.6	(0,1,6)
37.38	2.4056	5.1	(1,2,2)
37.42	2.4035	12.8	(1,0,4)
38.80	2.3210	18.8	(1,1,4)
39.68	2.2716	42.9	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.79257

eV/atom

Energy/atom

-29.17725

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1773

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

5.0252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.6153

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.722%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2874

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293619

Reference Citation

The crystal structure and related material properties of TaTi2(BOs)3 were obtained from the Materials Project database (MP-ID: mp-3293619, 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_TaTi2(BOs)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07191428
_cell_length_b   8.93959785
_cell_length_c   15.43707240
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2(BOs)3
_chemical_formula_sum   'Ta4 Ti8 B12 Os12'
_cell_volume   423.92791585
_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
  Ta  Ta0  1  0.00000000  0.68304306  0.20533043  1.0
  Ta  Ta1  1  0.00000000  0.31695694  0.79466957  1.0
  Ta  Ta2  1  0.00000000  0.18304306  0.29466957  1.0
  Ta  Ta3  1  0.00000000  0.81695694  0.70533043  1.0
  Ti  Ti4  1  0.00000000  0.80129082  0.49504441  1.0
  Ti  Ti5  1  0.00000000  0.19870918  0.50495559  1.0
  Ti  Ti6  1  0.00000000  0.30129082  0.00495559  1.0
  Ti  Ti7  1  0.00000000  0.69870918  0.99504441  1.0
  Ti  Ti8  1  0.00000000  0.51525994  0.59441345  1.0
  Ti  Ti9  1  0.00000000  0.48474006  0.40558655  1.0
  Ti  Ti10  1  0.00000000  0.01525994  0.90558655  1.0
  Ti  Ti11  1  0.00000000  0.98474006  0.09441345  1.0
  B  B12  1  0.50000000  0.60326778  0.49544324  1.0
  B  B13  1  0.50000000  0.39673222  0.50455676  1.0
  B  B14  1  0.50000000  0.10326778  0.00455676  1.0
  B  B15  1  0.50000000  0.89673222  0.99544324  1.0
  B  B16  1  0.00000000  0.61086486  0.83460725  1.0
  B  B17  1  0.00000000  0.38913514  0.16539275  1.0
  B  B18  1  0.00000000  0.11086486  0.66539275  1.0
  B  B19  1  0.00000000  0.88913514  0.33460725  1.0
  B  B20  1  0.50000000  0.71300901  0.59899521  1.0
  B  B21  1  0.50000000  0.28699099  0.40100479  1.0
  B  B22  1  0.50000000  0.21300901  0.90100479  1.0
  B  B23  1  0.50000000  0.78699099  0.09899521  1.0
  Os  Os24  1  0.50000000  0.71611785  0.35974483  1.0
  Os  Os25  1  0.50000000  0.28388215  0.64025517  1.0
  Os  Os26  1  0.50000000  0.21611785  0.14025517  1.0
  Os  Os27  1  0.50000000  0.78388215  0.85974483  1.0
  Os  Os28  1  0.50000000  0.52002972  0.09357320  1.0
  Os  Os29  1  0.50000000  0.47997028  0.90642680  1.0
  Os  Os30  1  0.50000000  0.02002972  0.40642680  1.0
  Os  Os31  1  0.50000000  0.97997028  0.59357320  1.0
  Os  Os32  1  0.50000000  0.56719216  0.73151959  1.0
  Os  Os33  1  0.50000000  0.43280784  0.26848041  1.0
  Os  Os34  1  0.50000000  0.06719216  0.76848041  1.0
  Os  Os35  1  0.50000000  0.93280784  0.23151959  1.0

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