CrTc2F12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292965 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CrTc2F12

MP-ID

mp-3292965

Elements

Sites

Density

4.1175

g/cm³

Volume

191.96

Å³

Cell a

4.9253

Cell b

5.3850

Cell c

8.5672

α Angle

105.09

β Angle

91.09

γ Angle

117.53

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
10.84	8.1615	20.0	(0,0,1)
19.24	4.6142	9.6	(0,1,-1)
19.51	4.5499	51.7	(0,1,0)
20.40	4.3524	2.4	(1,-1,0)
20.61	4.3094	18.7	(1,0,0)
21.70	4.0961	39.7	(1,0,-1)
21.78	4.0807	38.7	(0,0,2)
21.90	4.0585	37.6	(1,-1,1)
24.36	3.6541	100.0	(1,-1,-1)
24.48	3.6356	98.1	(0,1,-2)
24.89	3.5778	90.5	(1,0,1)
25.14	3.5429	10.0	(0,1,1)
27.55	3.2379	3.8	(1,0,-2)
28.03	3.1837	11.4	(1,-1,2)
31.90	2.8058	2.6	(1,-1,-2)
32.92	2.7205	5.5	(0,0,3)
33.52	2.6734	31.4	(1,-2,1)
33.64	2.6639	30.6	(1,1,-1)
33.66	2.6626	29.9	(0,1,2)
34.55	2.5964	1.7	(1,-2,0)
35.96	2.4973	1.2	(1,1,-2)
36.06	2.4908	7.9	(1,0,-3)
36.49	2.4621	8.6	(2,-1,0)
36.68	2.4497	7.9	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.46643

eV/atom

Energy/atom

-9.43410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4341

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

1.7394

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2187

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8655

smaller = more stable mixing

VEC

5.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5714

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.628

Family

F-rich Multi-Component

Matrix Element

F · 0.800

Related Tasks

Related computation task IDs (1)

aaahfjgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292965

Reference Citation

The crystal structure and related material properties of CrTc2F12 were obtained from the Materials Project database (MP-ID: mp-3292965, 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_CrTc2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92534260
_cell_length_b   5.38496516
_cell_length_c   8.56722975
_cell_angle_alpha   105.08909004
_cell_angle_beta   91.09339615
_cell_angle_gamma   117.52933242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTc2F12
_chemical_formula_sum   'Cr1 Tc2 F12'
_cell_volume   191.95573787
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.77636890  0.50975054  0.26136954  1.0
  Tc  Tc2  1  0.22363110  0.49024946  0.73863046  1.0
  F  F3  1  0.80280669  0.26172126  0.71071383  1.0
  F  F4  1  0.19719331  0.73827874  0.28928617  1.0
  F  F5  1  0.19250612  0.75645219  0.94495575  1.0
  F  F6  1  0.71152529  0.73453894  0.43912792  1.0
  F  F7  1  0.28847471  0.26546106  0.56087208  1.0
  F  F8  1  0.78165203  0.25870202  0.36950628  1.0
  F  F9  1  0.21834797  0.74129798  0.63049372  1.0
  F  F10  1  0.31243914  0.24414786  0.18963835  1.0
  F  F11  1  0.68756086  0.75585214  0.81036165  1.0
  F  F12  1  0.74535441  0.75160702  0.12099521  1.0
  F  F13  1  0.25464559  0.24839298  0.87900479  1.0
  F  F14  1  0.80749388  0.24354781  0.05504425  1.0

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