Ta2Be2AsRu5

高熵材料 HEA

MP-ID: mp-3296067 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ta2Be2AsRu5

MP-ID

mp-3296067

Elements

Sites

Density

12.1253

g/cm³

Volume

262.99

Å³

Cell a

9.2805

Cell b

9.2805

Cell c

3.0535

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

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
19.13	4.6403	2.9	(2,0,0)
21.41	4.1504	27.0	(2,1,0)
27.18	3.2812	1.6	(2,2,0)
34.86	2.5740	11.1	(3,2,0)
35.18	2.5508	13.1	(2,0,1)
36.53	2.4596	88.1	(2,1,1)
38.81	2.3201	1.4	(4,0,0)
40.06	2.2509	85.8	(4,1,0)
40.35	2.2353	26.0	(2,2,1)
41.27	2.1874	26.8	(3,3,0)
42.73	2.1159	100.0	(3,1,1)
43.62	2.0752	24.2	(4,2,0)
46.12	1.9680	22.4	(3,2,1)
49.33	1.8474	7.6	(4,0,1)
51.38	1.7782	1.3	(3,3,1)
53.15	1.7234	2.9	(5,2,0)
56.06	1.6406	2.2	(4,4,0)
57.94	1.5916	10.5	(5,3,0)
58.16	1.5861	1.1	(5,0,1)
59.79	1.5468	5.8	(6,0,0)
60.65	1.5268	18.0	(0,0,2)
61.82	1.5008	11.5	(5,2,1)
63.39	1.4674	1.3	(6,2,0)
65.10	1.4329	2.9	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.44606

eV/atom

Energy/atom

-25.21504

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-25.2150

eV/atom

Volume/atom

13.15

Å³

c/a Ratio

0.3290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.000

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

0.7596

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296067

Reference Citation

The crystal structure and related material properties of Ta2Be2AsRu5 were obtained from the Materials Project database (MP-ID: mp-3296067, 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_Ta2Be2AsRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28050586
_cell_length_b   9.28050586
_cell_length_c   3.05352913
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Be2AsRu5
_chemical_formula_sum   'Ta4 Be4 As2 Ru10'
_cell_volume   262.99371313
_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  0.82735684  0.67264316  0.00000000  1.0
  Ta  Ta1  1  0.17264316  0.32735684  0.00000000  1.0
  Ta  Ta2  1  0.32735684  0.82735684  0.00000000  1.0
  Ta  Ta3  1  0.67264316  0.17264316  0.00000000  1.0
  Be  Be4  1  0.62396397  0.87603603  0.00000000  1.0
  Be  Be5  1  0.37603603  0.12396397  0.00000000  1.0
  Be  Be6  1  0.12396397  0.62396397  0.00000000  1.0
  Be  Be7  1  0.87603603  0.37603603  0.00000000  1.0
  As  As8  1  0.50000000  0.50000000  0.00000000  1.0
  As  As9  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru10  1  0.56867356  0.70593015  0.50000000  1.0
  Ru  Ru11  1  0.43132644  0.29406985  0.50000000  1.0
  Ru  Ru12  1  0.06867356  0.79406985  0.50000000  1.0
  Ru  Ru13  1  0.93132644  0.20593015  0.50000000  1.0
  Ru  Ru14  1  0.29406985  0.56867356  0.50000000  1.0
  Ru  Ru15  1  0.70593015  0.43132644  0.50000000  1.0
  Ru  Ru16  1  0.20593015  0.06867356  0.50000000  1.0
  Ru  Ru17  1  0.79406985  0.93132644  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

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