TaCo3

传统材料 TRA

MP-ID: mp-7851 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TaCo3

MP-ID

mp-7851

Elements

Sites

Density

12.7239

g/cm³

Volume

140.06

Å³

Cell a

6.8612

Cell b

6.8612

Cell c

6.8612

α Angle

43.72

β Angle

43.72

γ Angle

43.72

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.63	4.3047	10.6	(0,0,1)
20.63	4.3047	21.2	(1,0,0)
22.25	3.9952	3.5	(1,0,1)
22.25	3.9952	3.5	(0,1,1)
22.25	3.9952	3.5	(1,1,0)
27.84	3.2043	23.7	(1,1,2)
27.84	3.2043	23.7	(2,1,1)
27.84	3.2043	23.7	(1,2,1)
31.43	2.8461	24.5	(2,1,2)
31.43	2.8461	24.5	(1,2,2)
31.43	2.8460	24.5	(2,2,1)
35.13	2.5548	39.3	(1,-1,0)
35.13	2.5548	19.6	(1,0,-1)
39.59	2.2766	1.3	(2,2,3)
39.59	2.2766	1.3	(3,2,2)
39.59	2.2766	1.3	(2,3,2)
41.08	2.1970	25.2	(1,-1,1)
41.08	2.1970	25.2	(1,1,-1)
41.08	2.1970	25.2	(1,-1,-1)
41.98	2.1524	9.3	(0,0,2)
41.98	2.1524	9.3	(0,2,0)
41.98	2.1524	9.3	(2,0,0)
43.84	2.0649	100.0	(3,3,3)
45.40	1.9976	62.4	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.21759

eV/atom

Energy/atom

-8.53439

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-22.1261

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0190

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

K_VRH

0.000

GPa

G_VRH

80.951

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

0.000

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

6,479.335

Lame λ

-53.967

GPa

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

0.916

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadnofd aaadsuvb aaaemqhd aaaetxyh aaafinny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7851

Reference Citation

The crystal structure and related material properties of TaCo3 were obtained from the Materials Project database (MP-ID: mp-7851, 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_TaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86121585
_cell_length_b   6.86121293
_cell_length_c   6.86121933
_cell_angle_alpha   43.72204007
_cell_angle_beta   43.72200236
_cell_angle_gamma   43.72204106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo3
_chemical_formula_sum   'Ta3 Co9'
_cell_volume   140.06384829
_cell_formula_units_Z   3
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  -0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.21858946  0.21858846  0.21858946  1.0
  Ta  Ta2  1  0.78141054  0.78141154  0.78141054  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co4  1  -0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co6  1  0.71380812  0.24226169  0.71380812  1.0
  Co  Co7  1  0.71380912  0.71380612  0.24226069  1.0
  Co  Co8  1  0.24226069  0.71380612  0.71380912  1.0
  Co  Co9  1  0.75773931  0.28619388  0.28619088  1.0
  Co  Co10  1  0.28619188  0.75773831  0.28619188  1.0
  Co  Co11  1  0.28619088  0.28619388  0.75773931  1.0

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