TcF3

Traditional Materials TRA

MP-ID: mp-867369 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TcF3

MP-ID

mp-867369

Elements

Sites

Density

4.3008

g/cm³

Volume

119.69

Å³

Cell a

6.7168

Cell b

6.7168

Cell c

3.0704

α Angle

90.00

β Angle

90.00

γ Angle

120.23

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.21	5.8236	31.6	(1,-1,0,0)
15.27	5.8036	100.0	(1,0,-1,0)
26.54	3.3584	57.7	(2,-1,-1,0)
26.63	3.3468	27.9	(1,1,-2,0)
30.70	2.9118	19.8	(2,-2,0,0)
30.81	2.9018	18.8	(2,0,-2,0)
32.98	2.7160	14.9	(1,-1,0,1)
33.01	2.7140	23.5	(1,0,-1,1)
39.78	2.2661	1.7	(2,-1,-1,1)
41.09	2.1968	2.5	(3,-1,-2,0)
41.19	2.1914	1.2	(2,1,-3,0)
42.80	2.1128	19.4	(2,-2,0,1)
42.88	2.1089	58.8	(2,0,-2,1)
46.80	1.9412	3.6	(3,-3,0,0)
46.97	1.9345	7.7	(3,0,-3,0)
51.07	1.7883	22.6	(3,-2,-1,1)
51.13	1.7866	12.7	(3,-1,-2,1)
51.22	1.7837	15.9	(2,1,-3,1)
54.66	1.6792	9.6	(4,-2,-2,0)
54.86	1.6734	6.3	(2,2,-4,0)
56.20	1.6367	5.4	(3,0,-3,1)
57.03	1.6148	7.0	(4,-3,-1,0)
57.17	1.6113	1.0	(4,-1,-3,0)
57.28	1.6083	2.3	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-1.72447

eV/atom

Energy/atom

-5.75056

eV/atom

Energy above Hull

0.4528

eV/atom

Uncorrected Energy

-5.4041

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

0.4571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaadoguq aaadvvns aaadysmi aaaeqfah aaafbejf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867369

Reference Citation

The crystal structure and related material properties of TcF3 were obtained from the Materials Project database (MP-ID: mp-867369, 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_TcF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71684421
_cell_length_b   6.71684421
_cell_length_c   3.07034900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.22795296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcF3
_chemical_formula_sum   'Tc2 F6'
_cell_volume   119.68693901
_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
  Tc  Tc0  1  0.33355500  0.66644500  0.50000000  1.0
  Tc  Tc1  1  0.64839600  0.35160400  0.00000000  1.0
  F  F2  1  0.21589100  0.78410900  0.00000000  1.0
  F  F3  1  0.21328300  0.42273800  0.00000000  1.0
  F  F4  1  0.57726200  0.78671700  0.00000000  1.0
  F  F5  1  0.78901200  0.21098800  0.50000000  1.0
  F  F6  1  0.80934900  0.58848600  0.50000000  1.0
  F  F7  1  0.41151400  0.19065100  0.50000000  1.0

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