Basic Information
Formula
Ca7Tl3N2
MP-ID
mp-30961
Elements
3
Sites
12
Density
5.1799
g/cm³
Volume
295.48
ų
Cell a
4.8478
Å
Cell b
4.9311
Å
Cell c
12.6040
Å
α Angle
101.28
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.15 | 12.3605 | 9.0 | (0,0,1) |
| 14.33 | 6.1802 | 16.5 | (0,0,2) |
| 18.30 | 4.8478 | 23.4 | (1,0,0) |
| 18.35 | 4.8358 | 5.3 | (0,1,-1) |
| 18.35 | 4.8358 | 5.3 | (0,1,0) |
| 19.67 | 4.5131 | 3.2 | (1,0,1) |
| 21.57 | 4.1202 | 1.7 | (0,0,3) |
| 23.32 | 3.8144 | 17.2 | (1,0,2) |
| 25.51 | 3.4914 | 27.6 | (0,1,-3) |
| 26.03 | 3.4237 | 15.0 | (1,1,-1) |
| 28.43 | 3.1395 | 2.4 | (1,0,3) |
| 31.15 | 2.8712 | 1.5 | (0,1,-4) |
| 31.58 | 2.8331 | 100.0 | (1,1,-3) |
| 36.34 | 2.4721 | 18.2 | (0,0,5) |
| 36.44 | 2.4655 | 19.5 | (0,2,-1) |
| 37.09 | 2.4239 | 18.6 | (2,0,0) |
| 37.48 | 2.3996 | 3.1 | (0,1,-5) |
| 37.48 | 2.3996 | 3.1 | (0,1,4) |
| 39.34 | 2.2900 | 1.6 | (0,2,-3) |
| 39.34 | 2.2900 | 1.6 | (0,2,1) |
| 39.95 | 2.2566 | 3.0 | (2,0,2) |
| 40.98 | 2.2023 | 5.9 | (1,0,5) |
| 41.07 | 2.1976 | 6.7 | (1,2,-1) |
| 41.68 | 2.1669 | 3.1 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.75446
eV/atom
Energy/atom
-19.67641
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6764
eV/atom
Volume/atom
24.62
ų
c/a Ratio
2.5999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7349
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.583
Element Family
Alkali-AlkEarth
Solute Fraction
0.417
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.0892
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.851%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7380
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-71.986
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30961
Reference Citation
The crystal structure and related material properties of Ca7Tl3N2 were obtained from the Materials Project database (MP-ID: mp-30961, 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_Ca7Tl3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84781044
_cell_length_b 4.93106563
_cell_length_c 12.60396886
_cell_angle_alpha 101.28069595
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7Tl3N2
_chemical_formula_sum 'Ca7 Tl3 N2'
_cell_volume 295.47539841
_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 0.00000000 0.40003809 0.80007618 1.0
Ca Ca1 1 0.00000000 0.80328386 0.60656572 1.0
Ca Ca2 1 0.00000000 -0.00000000 -0.00000000 1.0
Ca Ca3 1 0.00000000 0.59996191 0.19992382 1.0
Ca Ca4 1 0.50000000 0.09838927 0.19677955 1.0
Ca Ca5 1 0.50000000 0.90161073 0.80322045 1.0
Ca Ca6 1 0.00000000 0.19671614 0.39343428 1.0
Tl Tl7 1 0.50000000 0.50000000 -0.00000000 1.0
Tl Tl8 1 0.50000000 0.70651738 0.41303377 1.0
Tl Tl9 1 0.50000000 0.29348262 0.58696623 1.0
N N10 1 0.00000000 0.89757359 0.79514818 1.0
N N11 1 0.00000000 0.10242641 0.20485182 1.0
