Ca6Tc2N6Cl

High-Entropy Materials HEA

MP-ID: mp-3292047 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ca6Tc2N6Cl

MP-ID

mp-3292047

Elements

Sites

Density

4.0145

g/cm³

Volume

229.97

Å³

Cell a

6.1626

Cell b

6.1626

Cell c

6.1626

α Angle

95.96

β Angle

95.96

γ Angle

95.96

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
14.55	6.0881	27.1	(0,1,0)
14.55	6.0881	54.3	(1,0,0)
19.39	4.5783	58.9	(1,0,-1)
19.39	4.5783	29.5	(0,1,-1)
24.33	3.6591	10.4	(1,1,-1)
24.33	3.6591	5.2	(1,-1,1)
31.29	2.8583	55.3	(2,0,-1)
31.29	2.8583	25.7	(0,1,-2)
33.91	2.6433	64.1	(2,-1,-1)
34.43	2.6047	16.6	(0,2,1)
34.43	2.6047	100.0	(2,1,0)
35.41	2.5349	33.6	(1,-1,-2)
35.41	2.5349	67.1	(2,1,-1)
39.36	2.2891	26.5	(2,0,-2)
39.61	2.2755	21.5	(2,1,1)
42.18	2.1427	8.0	(2,-1,-2)
42.18	2.1427	15.9	(2,1,-2)
44.46	2.0377	22.1	(2,2,0)
44.65	2.0294	9.4	(3,0,0)
45.44	1.9958	3.9	(3,0,-1)
45.44	1.9958	1.3	(0,1,-3)
48.93	1.8616	8.3	(1,3,0)
48.93	1.8616	16.7	(3,1,0)
49.11	1.8553	14.3	(3,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.22873

eV/atom

Energy/atom

-11.56767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5677

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7567

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.1057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9577

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-75.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292047

Reference Citation

The crystal structure and related material properties of Ca6Tc2N6Cl were obtained from the Materials Project database (MP-ID: mp-3292047, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca6Tc2N6Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16264264
_cell_length_b   6.16264301
_cell_length_c   6.16264251
_cell_angle_alpha   95.95857710
_cell_angle_beta   95.95858548
_cell_angle_gamma   95.95858151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Tc2N6Cl
_chemical_formula_sum   'Ca6 Tc2 N6 Cl1'
_cell_volume   229.96520195
_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
  Ca  Ca0  1  0.61261705  0.11224566  0.78414382  1.0
  Ca  Ca1  1  0.11224566  0.78414382  0.61261705  1.0
  Ca  Ca2  1  0.78414382  0.61261705  0.11224566  1.0
  Ca  Ca3  1  0.38738295  0.88775434  0.21585618  1.0
  Ca  Ca4  1  0.88775434  0.21585618  0.38738295  1.0
  Ca  Ca5  1  0.21585618  0.38738295  0.88775434  1.0
  Tc  Tc6  1  0.62211387  0.62211387  0.62211387  1.0
  Tc  Tc7  1  0.37788613  0.37788613  0.37788613  1.0
  N  N8  1  0.72926286  0.85769439  0.46933386  1.0
  N  N9  1  0.85769439  0.46933386  0.72926286  1.0
  N  N10  1  0.46933386  0.72926286  0.85769439  1.0
  N  N11  1  0.27073714  0.14230561  0.53066614  1.0
  N  N12  1  0.14230561  0.53066614  0.27073714  1.0
  N  N13  1  0.53066614  0.27073714  0.14230561  1.0
  Cl  Cl14  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link