Ta2Be2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-979416 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ta2Be2O5

MP-ID

mp-979416

Elements

Sites

Density

9.5190

g/cm³

Volume

80.23

Å³

Cell a

3.5326

Cell b

3.5326

Cell c

6.4290

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

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 19)

2θ	d (Å)	I	hkl
25.21	3.5326	100.0	(1,0,0)
27.75	3.2145	34.2	(0,0,2)
35.95	2.4979	38.7	(1,1,0)
37.84	2.3775	82.3	(1,0,2)
46.01	1.9724	64.4	(1,1,2)
51.76	1.7663	26.2	(2,0,0)
57.33	1.6073	8.1	(0,0,4)
58.42	1.5798	21.0	(2,1,0)
59.74	1.5480	17.7	(2,0,2)
63.60	1.4630	16.3	(1,0,4)
65.88	1.4179	33.6	(2,1,2)
69.55	1.3516	14.9	(1,1,4)
76.23	1.2490	7.9	(2,2,0)
80.86	1.1888	11.8	(2,0,4)
81.79	1.1775	4.1	(3,0,0)
82.94	1.1642	7.3	(2,2,2)
86.35	1.1267	14.6	(2,1,4)
87.28	1.1171	7.3	(3,1,0)
88.41	1.1057	8.0	(3,0,2)

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Energy Properties

Formation Energy/atom

-1.97249

eV/atom

Energy/atom

-8.18943

eV/atom

Energy above Hull

0.9683

eV/atom

Uncorrected Energy

-7.8078

eV/atom

Volume/atom

8.91

Å³

c/a Ratio

1.8199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2298

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

3.7289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.828%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9469

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.343

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (5)

aaadodom aaaducgi aaadxjqw aaaepuwm aaafbboo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979416

Reference Citation

The crystal structure and related material properties of Ta2Be2O5 were obtained from the Materials Project database (MP-ID: mp-979416, 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_Ta2Be2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53261600
_cell_length_b   3.53261600
_cell_length_c   6.42903400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Be2O5
_chemical_formula_sum   'Ta2 Be2 O5'
_cell_volume   80.23033134
_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  0.50000000  0.50000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be2  1  0.00000000  0.00000000  0.74561100  1.0
  Be  Be3  1  0.00000000  0.00000000  0.25438900  1.0
  O  O4  1  0.50000000  0.00000000  0.79801100  1.0
  O  O5  1  0.50000000  0.00000000  0.20198900  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.79801100  1.0
  O  O8  1  0.00000000  0.50000000  0.20198900  1.0

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