TlCoF3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-998160 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

TlCoF3

MP-ID

mp-998160

Elements

Sites

Density

7.1775

g/cm³

Volume

74.11

Å³

Cell a

4.2003

Cell b

4.2003

Cell c

4.2003

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
21.15	4.2003	26.2	(1,0,0)
30.09	2.9701	100.0	(1,1,0)
37.07	2.4251	25.3	(1,1,1)
43.07	2.1002	32.8	(2,0,0)
48.46	1.8784	13.8	(2,1,0)
53.43	1.7148	41.1	(2,1,1)
62.55	1.4850	20.5	(2,2,0)
66.82	1.4001	7.3	(3,0,0)
70.96	1.3283	17.7	(3,1,0)
75.00	1.2664	9.1	(3,1,1)
78.96	1.2125	6.7	(2,2,2)
82.87	1.1650	3.5	(3,2,0)
86.74	1.1226	21.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.99258

eV/atom

Energy/atom

-5.04230

eV/atom

Energy above Hull

0.1965

eV/atom

Uncorrected Energy

-4.4375

eV/atom

Volume/atom

14.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.5940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0956

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxzv aaadwghr aaadykgg aaaevlix aaafxdza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998160

Reference Citation

The crystal structure and related material properties of TlCoF3 were obtained from the Materials Project database (MP-ID: mp-998160, 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_TlCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20032200
_cell_length_b   4.20032200
_cell_length_c   4.20032200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoF3
_chemical_formula_sum   'Tl1 Co1 F3'
_cell_volume   74.10504155
_cell_formula_units_Z   1
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
  Tl  Tl0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.00000000  0.50000000  0.50000000  1.0
  F  F3  1  0.50000000  0.00000000  0.50000000  1.0
  F  F4  1  0.50000000  0.50000000  0.00000000  1.0

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