TaCo3

传统材料 TRA

MP-ID: mp-1095124 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TaCo3

MP-ID

mp-1095124

Elements

Sites

Density

12.7232

g/cm³

Volume

93.38

Å³

Cell a

5.1186

Cell b

5.1187

Cell c

4.1155

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.03	4.4329	18.4	(1,-1,0,0)
20.03	4.4329	9.2	(1,0,-1,0)
29.62	3.0161	40.4	(0,1,-1,1)
29.62	3.0161	40.4	(1,-1,0,1)
29.62	3.0160	40.4	(1,0,-1,1)
35.06	2.5593	15.8	(1,-2,1,0)
35.06	2.5593	31.6	(2,-1,-1,0)
40.71	2.2164	24.7	(0,2,-2,0)
40.71	2.2164	24.7	(2,-2,0,0)
40.71	2.2164	24.7	(2,0,-2,0)
44.00	2.0577	79.8	(0,0,0,2)
46.54	1.9514	100.0	(0,2,-2,1)
46.54	1.9514	100.0	(2,-2,0,1)
46.54	1.9514	100.0	(2,0,-2,1)
48.79	1.8664	4.1	(1,-1,0,2)
48.79	1.8664	2.0	(1,0,-1,2)
54.79	1.6755	2.2	(1,-3,2,0)
54.79	1.6755	2.2	(2,-3,1,0)
54.79	1.6755	2.2	(1,2,-3,0)
54.79	1.6755	2.2	(3,-2,-1,0)
54.79	1.6755	4.4	(3,-1,-2,0)
57.47	1.6037	8.2	(1,-2,1,2)
57.47	1.6037	8.2	(1,1,-2,2)
57.47	1.6037	8.2	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.21286

eV/atom

Energy/atom

-8.52966

eV/atom

Energy above Hull

0.0273

eV/atom

Uncorrected Energy

-22.1214

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

0.8040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

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

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.913

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadopyk aaadvzoh aaaemrpi aaaeqmkw aaafbogs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095124

Reference Citation

The crystal structure and related material properties of TaCo3 were obtained from the Materials Project database (MP-ID: mp-1095124, 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_TaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11863737
_cell_length_b   5.11865106
_cell_length_c   4.11545417
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00007524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo3
_chemical_formula_sum   'Ta2 Co6'
_cell_volume   93.38087931
_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  0.33332769  0.66666434  0.25000000  1.0
  Ta  Ta1  1  0.66667231  0.33333566  0.75000000  1.0
  Co  Co2  1  0.84224521  0.15775342  0.25000000  1.0
  Co  Co3  1  0.84224521  0.68449079  0.25000000  1.0
  Co  Co4  1  0.31551008  0.15775504  0.25000000  1.0
  Co  Co5  1  0.15775479  0.84224658  0.75000000  1.0
  Co  Co6  1  0.15775479  0.31550921  0.75000000  1.0
  Co  Co7  1  0.68448992  0.84224496  0.75000000  1.0

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