Ta2CrO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046486 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ta2CrO8

MP-ID

mp-1046486

Elements

Sites

Density

6.2819

g/cm³

Volume

286.48

Å³

Cell a

10.3050

Cell b

10.3050

Cell c

4.9821

α Angle

88.20

β Angle

88.20

γ Angle

32.80

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
8.95	9.8803	18.7	(1,1,0)
15.87	5.5828	3.9	(1,0,0)
17.96	4.9402	100.0	(2,2,0)
20.36	4.3613	22.3	(2,1,0)
23.83	3.7332	36.1	(1,0,1)
24.06	3.6991	38.3	(1,0,-1)
26.88	3.3166	74.3	(2,1,1)
27.07	3.2934	5.4	(3,3,0)
27.28	3.2695	11.8	(3,2,0)
27.48	3.2462	65.3	(2,1,-1)
30.73	2.9099	23.0	(1,-1,0)
32.35	2.7676	33.4	(3,2,1)
33.18	2.6998	27.6	(3,2,-1)
35.34	2.5399	2.7	(4,3,0)
35.74	2.5124	13.7	(1,-1,1)
35.81	2.5073	25.2	(3,1,0)
36.08	2.4897	24.6	(0,0,2)
36.37	2.4701	17.1	(4,4,0)
39.35	2.2900	15.0	(4,3,1)
39.99	2.2545	15.2	(3,1,1)
40.02	2.2531	5.1	(2,2,2)
40.33	2.2361	12.2	(4,3,-1)
40.55	2.2247	1.2	(3,1,-1)
41.13	2.1947	20.8	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.38837

eV/atom

Energy/atom

-9.02206

eV/atom

Energy above Hull

0.3076

eV/atom

Uncorrected Energy

-8.3407

eV/atom

Volume/atom

13.02

Å³

c/a Ratio

0.4835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

11.4099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8412

smaller = more stable mixing

VEC

4.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.464

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (2)

aaachoca aaaefiqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046486

Reference Citation

The crystal structure and related material properties of Ta2CrO8 were obtained from the Materials Project database (MP-ID: mp-1046486, 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_Ta2CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30497462
_cell_length_b   10.30497462
_cell_length_c   4.98211771
_cell_angle_alpha   88.20362176
_cell_angle_beta   88.20362176
_cell_angle_gamma   32.80465352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrO8
_chemical_formula_sum   'Ta4 Cr2 O16'
_cell_volume   286.48110670
_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  0.67101800  0.07394400  0.24683200  1.0
  Ta  Ta1  1  0.92605600  0.32898200  0.25316800  1.0
  Ta  Ta2  1  0.32898200  0.92605600  0.75316800  1.0
  Ta  Ta3  1  0.07394400  0.67101800  0.74683200  1.0
  Cr  Cr4  1  0.34764700  0.65235300  0.25000000  1.0
  Cr  Cr5  1  0.65235300  0.34764700  0.75000000  1.0
  O  O6  1  0.77424600  0.10793500  0.91422600  1.0
  O  O7  1  0.89206500  0.22575400  0.58577400  1.0
  O  O8  1  0.22575400  0.89206500  0.08577400  1.0
  O  O9  1  0.10793500  0.77424600  0.41422600  1.0
  O  O10  1  0.57060000  0.32799100  0.42057200  1.0
  O  O11  1  0.67200900  0.42940000  0.07942800  1.0
  O  O12  1  0.42940000  0.67200900  0.57942800  1.0
  O  O13  1  0.32799100  0.57060000  0.92057200  1.0
  O  O14  1  0.76188900  0.91790600  0.57565000  1.0
  O  O15  1  0.08209400  0.23811100  0.92435000  1.0
  O  O16  1  0.24167400  0.38824500  0.64613800  1.0
  O  O17  1  0.61175500  0.75832600  0.85386200  1.0
  O  O18  1  0.75832600  0.61175500  0.35386200  1.0
  O  O19  1  0.38824500  0.24167400  0.14613800  1.0
  O  O20  1  0.91790600  0.76188900  0.07565000  1.0
  O  O21  1  0.23811100  0.08209400  0.42435000  1.0

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