Ta2BeB2Ru5

高熵材料 HEA

MP-ID: mp-3294205 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ta2BeB2Ru5

MP-ID

mp-3294205

Elements

Sites

Density

12.1674

g/cm³

Volume

245.08

Å³

Cell a

9.0647

Cell b

9.0647

Cell c

2.9826

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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
13.82	6.4097	14.1	(1,1,0)
19.59	4.5324	21.9	(2,0,0)
21.93	4.0539	25.2	(2,1,0)
29.96	2.9826	3.4	(0,0,1)
31.20	2.8665	1.6	(3,1,0)
33.13	2.7042	2.2	(1,1,1)
35.71	2.5141	9.3	(3,2,0)
36.05	2.4915	31.0	(2,0,1)
37.43	2.4024	96.0	(2,1,1)
41.05	2.1985	100.0	(4,1,0)
41.35	2.1834	21.1	(2,2,1)
42.30	2.1366	38.7	(3,3,0)
43.80	2.0668	74.8	(3,1,1)
44.71	2.0269	16.1	(4,2,0)
47.29	1.9223	29.3	(3,2,1)
50.59	1.8044	13.0	(4,0,1)
52.70	1.7369	4.0	(3,3,1)
54.51	1.6833	2.6	(5,2,0)
54.76	1.6764	4.5	(4,2,1)
59.46	1.5546	8.6	(5,3,0)
59.69	1.5492	1.6	(5,0,1)
60.64	1.5271	4.6	(5,1,1)
61.36	1.5108	3.2	(6,0,0)
62.26	1.4913	17.2	(0,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.53165

eV/atom

Energy/atom

-24.86535

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8654

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

0.3290

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.7852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2959

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294205

Reference Citation

The crystal structure and related material properties of Ta2BeB2Ru5 were obtained from the Materials Project database (MP-ID: mp-3294205, 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_Ta2BeB2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06471649
_cell_length_b   9.06471649
_cell_length_c   2.98258240
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeB2Ru5
_chemical_formula_sum   'Ta4 Be2 B4 Ru10'
_cell_volume   245.07606670
_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
  Ta  Ta0  1  0.82327999  0.67672001  0.00000000  1.0
  Ta  Ta1  1  0.17672001  0.32327999  0.00000000  1.0
  Ta  Ta2  1  0.32327999  0.82327999  0.00000000  1.0
  Ta  Ta3  1  0.67672001  0.17672001  0.00000000  1.0
  Be  Be4  1  0.50000000  0.50000000  0.00000000  1.0
  Be  Be5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.62801150  0.87198850  0.00000000  1.0
  B  B7  1  0.37198850  0.12801150  0.00000000  1.0
  B  B8  1  0.12801150  0.62801150  0.00000000  1.0
  B  B9  1  0.87198850  0.37198850  0.00000000  1.0
  Ru  Ru10  1  0.56829620  0.70910396  0.50000000  1.0
  Ru  Ru11  1  0.43170380  0.29089604  0.50000000  1.0
  Ru  Ru12  1  0.06829620  0.79089604  0.50000000  1.0
  Ru  Ru13  1  0.93170380  0.20910396  0.50000000  1.0
  Ru  Ru14  1  0.29089604  0.56829620  0.50000000  1.0
  Ru  Ru15  1  0.70910396  0.43170380  0.50000000  1.0
  Ru  Ru16  1  0.20910396  0.06829620  0.50000000  1.0
  Ru  Ru17  1  0.79089604  0.93170380  0.50000000  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link