Ta2GaCo5B2

高熵材料 HEA

MP-ID: mp-3295878 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ta2GaCo5B2

MP-ID

mp-3295878

Elements

Sites

Density

11.3609

g/cm³

Volume

218.63

Å³

Cell a

8.6356

Cell b

8.6356

Cell c

2.9318

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
14.51	6.1063	2.4	(1,1,0)
20.57	4.3178	15.6	(2,0,0)
23.03	3.8619	51.5	(2,1,0)
29.25	3.0531	6.4	(2,2,0)
30.49	2.9318	4.2	(0,0,1)
32.80	2.7308	11.6	(3,1,0)
37.06	2.4255	16.9	(2,0,1)
37.55	2.3951	1.3	(3,2,0)
38.55	2.3351	100.0	(2,1,1)
41.84	2.1589	2.7	(4,0,0)
42.76	2.1147	34.5	(2,2,1)
43.19	2.0944	78.9	(4,1,0)
44.51	2.0354	23.8	(3,3,0)
45.39	1.9983	74.8	(3,1,1)
47.06	1.9310	19.2	(4,2,0)
49.12	1.8548	17.1	(3,2,1)
52.65	1.7384	6.0	(4,0,1)
53.02	1.7271	2.0	(4,3,0)
53.79	1.7042	10.5	(4,1,1)
54.91	1.6720	5.7	(3,3,1)
57.47	1.6036	6.1	(5,2,0)
60.66	1.5266	1.5	(4,4,0)
62.74	1.4810	13.3	(5,3,0)
63.46	1.4659	15.8	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.39482

eV/atom

Energy/atom

-19.34385

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3439

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

0.3395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-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

0.6552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1786

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295878

Reference Citation

The crystal structure and related material properties of Ta2GaCo5B2 were obtained from the Materials Project database (MP-ID: mp-3295878, 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_Ta2GaCo5B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63556098
_cell_length_b   8.63556098
_cell_length_c   2.93178009
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GaCo5B2
_chemical_formula_sum   'Ta4 Ga2 Co10 B4'
_cell_volume   218.63138294
_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  0.82243118  0.32243118  0.00000000  1.0
  Ta  Ta1  1  0.32243118  0.17756882  0.00000000  1.0
  Ta  Ta2  1  0.67756882  0.82243118  0.00000000  1.0
  Ta  Ta3  1  0.17756882  0.67756882  0.00000000  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga5  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co7  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co8  1  0.06566693  0.22221357  0.50000000  1.0
  Co  Co9  1  0.22221357  0.93433307  0.50000000  1.0
  Co  Co10  1  0.77778643  0.06566693  0.50000000  1.0
  Co  Co11  1  0.93433307  0.77778643  0.50000000  1.0
  Co  Co12  1  0.43433307  0.72221357  0.50000000  1.0
  Co  Co13  1  0.56566693  0.27778643  0.50000000  1.0
  Co  Co14  1  0.72221357  0.56566693  0.50000000  1.0
  Co  Co15  1  0.27778643  0.43433307  0.50000000  1.0
  B  B16  1  0.61928600  0.11928600  0.00000000  1.0
  B  B17  1  0.11928600  0.38071400  0.00000000  1.0
  B  B18  1  0.88071400  0.61928600  0.00000000  1.0
  B  B19  1  0.38071400  0.88071400  0.00000000  1.0

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