Ta

传统材料 TRA

MP-ID: mp-1095086 · Space group: P6_322 (#182)

Materials Project API

Basic Information

Formula

MP-ID

mp-1095086

Elements

Sites

Density

13.6265

g/cm³

Volume

176.40

Å³

Cell a

4.9827

Cell b

4.9844

Cell c

8.2028

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_322

Point Group

622

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
20.58	4.3161	3.6	(1,-1,0,0)
20.58	4.3161	3.6	(0,1,-1,0)
20.59	4.3146	3.7	(1,0,-1,0)
21.67	4.1014	100.0	(0,0,0,2)
23.29	3.8196	15.8	(1,-1,0,-1)
23.29	3.8196	15.7	(1,-1,0,1)
23.29	3.8196	15.7	(0,1,-1,1)
23.29	3.8196	15.8	(0,1,-1,-1)
23.29	3.8186	31.6	(1,0,-1,1)
30.06	2.9731	4.6	(1,-1,0,-2)
30.06	2.9731	4.6	(0,1,-1,2)
30.06	2.9731	4.6	(1,-1,0,2)
30.06	2.9731	4.6	(0,1,-1,-2)
30.06	2.9726	9.2	(1,0,-1,2)
36.04	2.4922	1.6	(1,-2,1,0)
36.05	2.4913	1.7	(2,-1,-1,0)
36.05	2.4913	1.7	(1,1,-2,0)
37.72	2.3846	40.8	(1,-2,1,-1)
37.73	2.3846	40.8	(1,-2,1,1)
37.74	2.3838	40.6	(2,-1,-1,-1)
37.74	2.3838	40.6	(2,-1,-1,1)
37.74	2.3838	40.6	(1,1,-2,1)
37.74	2.3838	40.6	(1,1,-2,-1)
38.99	2.3098	4.2	(1,-1,0,-3)

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Energy Properties

Formation Energy/atom

1.32931

eV/atom

Energy/atom

-47.26252

eV/atom

Energy above Hull

1.3293

eV/atom

Uncorrected Energy

-10.5285

eV/atom

Volume/atom

22.05

Å³

c/a Ratio

1.6463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

Ta · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.373

Family

Pure Metal

Matrix Element

Ta · 1.000

Related Tasks

Related computation task IDs (6)

aaadctze aaadjzob aaadncgp aaadsvlf aaaeuwsg aaafijxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095086

Reference Citation

The crystal structure and related material properties of Ta were obtained from the Materials Project database (MP-ID: mp-1095086, 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_Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98265589
_cell_length_b   4.98435733
_cell_length_c   8.20274664
_cell_angle_alpha   89.99973767
_cell_angle_beta   90.00012759
_cell_angle_gamma   120.01178832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta
_chemical_formula_sum   Ta8
_cell_volume   176.40398548
_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  0.00005837  0.32087967  0.24990085  1.0
  Ta  Ta1  1  0.67923441  0.67948670  0.24971596  1.0
  Ta  Ta2  1  0.32070144  0.00013062  0.25008130  1.0
  Ta  Ta3  1  0.00006119  0.67918186  0.75010075  1.0
  Ta  Ta4  1  0.32070070  0.32056800  0.74991765  1.0
  Ta  Ta5  1  0.67923906  0.99974922  0.75028368  1.0
  Ta  Ta6  1  0.33352920  0.66676579  0.49995315  1.0
  Ta  Ta7  1  0.66647463  0.33323714  0.00004666  1.0

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