Ta5Ge(B2Os5)2

High-Entropy Materials HEA

MP-ID: mp-3294735 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Ta5Ge(B2Os5)2

MP-ID

mp-3294735

Elements

Sites

Density

18.2211

g/cm³

Volume

266.37

Å³

Cell a

9.4250

Cell b

9.4250

Cell c

2.9987

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
9.38	9.4250	3.0	(1,0,0)
21.08	4.2150	1.6	(2,1,0)
29.79	2.9987	14.0	(0,0,1)
29.98	2.9804	2.0	(3,1,0)
32.75	2.7346	2.0	(1,1,1)
34.31	2.6140	22.4	(3,2,0)
35.48	2.5299	5.6	(2,0,1)
36.78	2.4434	75.2	(2,1,1)
38.20	2.3563	10.4	(4,0,0)
39.42	2.2859	89.8	(4,1,0)
40.47	2.2290	32.8	(2,2,1)
40.61	2.2215	17.4	(3,3,0)
42.78	2.1139	100.0	(3,1,1)
42.91	2.1075	40.2	(4,2,0)
46.06	1.9705	37.5	(3,2,1)
49.18	1.8527	8.2	(4,0,1)
50.18	1.8179	4.2	(4,1,1)
52.27	1.7502	2.6	(5,2,0)
53.12	1.7243	6.5	(4,2,1)
55.12	1.6661	1.6	(4,4,0)
56.97	1.6164	8.4	(5,3,0)
61.33	1.5116	2.4	(5,2,1)
61.88	1.4993	19.9	(0,0,2)
62.31	1.4902	4.8	(6,2,0)

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Energy Properties

Formation Energy/atom

-0.45247

eV/atom

Energy/atom

-41.25591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2559

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

0.3182

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

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

1.0924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.491%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2873

smaller = more stable mixing

VEC

6.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294735

Reference Citation

The crystal structure and related material properties of Ta5Ge(B2Os5)2 were obtained from the Materials Project database (MP-ID: mp-3294735, 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_Ta5Ge(B2Os5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42499065
_cell_length_b   9.42499065
_cell_length_c   2.99867517
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Ge(B2Os5)2
_chemical_formula_sum   'Ta5 Ge1 B4 Os10'
_cell_volume   266.37366124
_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
  Ta  Ta0  1  0.82260514  0.67657499  0.00000000  1.0
  Ta  Ta1  1  0.17739486  0.32342501  0.00000000  1.0
  Ta  Ta2  1  0.32342501  0.82260514  0.00000000  1.0
  Ta  Ta3  1  0.67657499  0.17739486  0.00000000  1.0
  Ta  Ta4  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge5  1  0.50000000  0.50000000  0.00000000  1.0
  B  B6  1  0.61672322  0.87147954  0.00000000  1.0
  B  B7  1  0.38327678  0.12852046  0.00000000  1.0
  B  B8  1  0.12852046  0.61672322  0.00000000  1.0
  B  B9  1  0.87147954  0.38327678  0.00000000  1.0
  Os  Os10  1  0.56895541  0.71182812  0.50000000  1.0
  Os  Os11  1  0.43104459  0.28817188  0.50000000  1.0
  Os  Os12  1  0.07363806  0.78064488  0.50000000  1.0
  Os  Os13  1  0.92636194  0.21935512  0.50000000  1.0
  Os  Os14  1  0.28817188  0.56895541  0.50000000  1.0
  Os  Os15  1  0.71182812  0.43104459  0.50000000  1.0
  Os  Os16  1  0.21935512  0.07363806  0.50000000  1.0
  Os  Os17  1  0.78064488  0.92636194  0.50000000  1.0
  Os  Os18  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os19  1  0.00000000  0.50000000  0.50000000  1.0

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