Ta(CoTe)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-653697 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ta(CoTe)2

MP-ID

mp-653697

Elements

Sites

Density

9.2619

g/cm³

Volume

794.62

Å³

Cell a

6.5041

Cell b

6.5396

Cell c

18.6820

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
9.47	9.3410	100.0	(0,0,2)
19.00	4.6705	2.4	(0,0,4)
27.27	3.2698	1.1	(0,2,0)
27.43	3.2521	2.7	(2,0,0)
27.85	3.2039	24.1	(2,0,1)
28.67	3.1137	9.7	(0,0,6)
28.93	3.0862	4.7	(0,2,2)
30.98	2.8863	6.5	(1,2,1)
31.02	2.8827	3.0	(2,0,3)
31.86	2.8084	2.2	(1,0,6)
32.10	2.7882	12.1	(1,2,2)
33.45	2.6786	7.7	(0,2,4)
33.99	2.6378	1.8	(2,1,3)
36.27	2.4768	19.5	(1,2,4)
36.39	2.4691	1.7	(1,0,7)
36.63	2.4530	6.1	(2,0,5)
39.06	2.3058	1.3	(2,2,0)
39.14	2.3014	18.5	(1,2,5)
39.37	2.2884	22.7	(2,2,1)
39.98	2.2549	7.1	(0,2,6)
40.09	2.2490	2.6	(2,0,6)
40.29	2.2386	2.0	(2,2,2)
41.07	2.1979	3.4	(1,0,8)
41.77	2.1623	11.5	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.47653

eV/atom

Energy/atom

-6.96061

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4226

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

2.8723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

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

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.8892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2193

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Co-rich Multi-Component

Matrix Element

Co · 0.400

Related Tasks

Related computation task IDs (2)

aaacbbpq aaagagvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653697

Reference Citation

The crystal structure and related material properties of Ta(CoTe)2 were obtained from the Materials Project database (MP-ID: mp-653697, 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_Ta(CoTe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50413752
_cell_length_b   6.53957208
_cell_length_c   18.68197810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(CoTe)2
_chemical_formula_sum   'Ta8 Co16 Te16'
_cell_volume   794.62441517
_cell_formula_units_Z   8
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  0.34945498  0.75000000  0.72513639  1.0
  Ta  Ta1  1  0.65054502  0.25000000  0.27486361  1.0
  Ta  Ta2  1  0.65030904  0.75000000  0.26386988  1.0
  Ta  Ta3  1  0.84945498  0.25000000  0.77486361  1.0
  Ta  Ta4  1  0.15030904  0.25000000  0.23613012  1.0
  Ta  Ta5  1  0.84969096  0.75000000  0.76386988  1.0
  Ta  Ta6  1  0.34969096  0.25000000  0.73613012  1.0
  Ta  Ta7  1  0.15054502  0.75000000  0.22513639  1.0
  Co  Co8  1  0.04476646  0.46203716  0.68433722  1.0
  Co  Co9  1  0.04476646  0.03796284  0.68433722  1.0
  Co  Co10  1  0.65458983  0.46165783  0.68417465  1.0
  Co  Co11  1  0.45523354  0.46203716  0.18433722  1.0
  Co  Co12  1  0.65458983  0.03834217  0.68417465  1.0
  Co  Co13  1  0.54476646  0.96203716  0.81566278  1.0
  Co  Co14  1  0.54476646  0.53796284  0.81566278  1.0
  Co  Co15  1  0.95523354  0.96203716  0.31566278  1.0
  Co  Co16  1  0.15458983  0.53834217  0.81582535  1.0
  Co  Co17  1  0.34541017  0.96165783  0.31582535  1.0
  Co  Co18  1  0.84541017  0.03834217  0.18417465  1.0
  Co  Co19  1  0.84541017  0.46165783  0.18417465  1.0
  Co  Co20  1  0.45523354  0.03796284  0.18433722  1.0
  Co  Co21  1  0.15458983  0.96165783  0.81582535  1.0
  Co  Co22  1  0.95523354  0.53796284  0.31566278  1.0
  Co  Co23  1  0.34541017  0.53834217  0.31582535  1.0
  Te  Te24  1  0.15140421  0.25000000  0.38522603  1.0
  Te  Te25  1  0.65140421  0.75000000  0.11477397  1.0
  Te  Te26  1  0.84947177  0.50172999  0.89964628  1.0
  Te  Te27  1  0.34859579  0.25000000  0.88522603  1.0
  Te  Te28  1  0.35030840  0.75000000  0.90479249  1.0
  Te  Te29  1  0.14969160  0.75000000  0.40479249  1.0
  Te  Te30  1  0.64969160  0.25000000  0.09520751  1.0
  Te  Te31  1  0.65052823  0.50172999  0.39964628  1.0
  Te  Te32  1  0.84859579  0.75000000  0.61477397  1.0
  Te  Te33  1  0.34947177  0.49827001  0.60035372  1.0
  Te  Te34  1  0.65052823  0.99827001  0.39964628  1.0
  Te  Te35  1  0.84947177  0.99827001  0.89964628  1.0
  Te  Te36  1  0.34947177  0.00172999  0.60035372  1.0
  Te  Te37  1  0.15052823  0.00172999  0.10035372  1.0
  Te  Te38  1  0.15052823  0.49827001  0.10035372  1.0
  Te  Te39  1  0.85030840  0.25000000  0.59520751  1.0

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