Basic Information
Formula
AcNd19Sn16
MP-ID
mp-3293211
Elements
3
Sites
36
Density
7.1044
g/cm³
Volume
1,137.58
ų
Cell a
8.3237
Å
Cell b
8.4913
Å
Cell c
16.1108
Å
α Angle
90.15
°
β Angle
87.51
°
γ Angle
89.58
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.49 | 16.0955 | 1.3 | (0,0,1) |
| 10.99 | 8.0478 | 13.5 | (0,0,2) |
| 14.86 | 5.9634 | 1.8 | (1,1,0) |
| 14.97 | 5.9190 | 2.5 | (1,-1,0) |
| 15.78 | 5.6157 | 1.4 | (1,-1,1) |
| 18.31 | 4.8453 | 1.4 | (1,-1,2) |
| 18.78 | 4.7259 | 2.1 | (1,1,-2) |
| 21.37 | 4.1578 | 1.2 | (2,0,0) |
| 21.99 | 4.0422 | 2.4 | (1,-1,3) |
| 22.32 | 3.9839 | 2.7 | (2,0,-1) |
| 23.60 | 3.7698 | 1.1 | (1,-2,0) |
| 23.76 | 3.7452 | 6.8 | (2,1,0) |
| 23.90 | 3.7232 | 11.9 | (2,-1,0) |
| 24.01 | 3.7058 | 3.4 | (1,2,1) |
| 24.13 | 3.6889 | 8.1 | (1,-2,1) |
| 24.19 | 3.6786 | 9.0 | (2,1,1) |
| 24.20 | 3.6775 | 6.3 | (1,2,-1) |
| 24.32 | 3.6599 | 5.5 | (2,-1,1) |
| 24.37 | 3.6524 | 2.7 | (1,-2,-1) |
| 24.52 | 3.6300 | 1.1 | (2,0,-2) |
| 24.76 | 3.5957 | 1.2 | (2,-1,-1) |
| 25.86 | 3.4458 | 1.9 | (2,1,2) |
| 25.96 | 3.4322 | 3.8 | (2,-1,2) |
| 26.37 | 3.3801 | 2.1 | (1,-1,4) |
Energy Properties
Formation Energy/atom
-0.89241
eV/atom
Energy/atom
-29.32348
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.3235
eV/atom
Volume/atom
31.60
ų
c/a Ratio
1.9356
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0486
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.528
Element Family
Lanthanide
Solute Fraction
0.472
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7972
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6283
J/mol·K
Ω Parameter
0.2261
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.119%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4085
smaller = more stable mixing
VEC
3.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.726
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7257
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293211
Reference Citation
The crystal structure and related material properties of AcNd19Sn16 were obtained from the Materials Project database (MP-ID: mp-3293211, 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_AcNd19Sn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32365791
_cell_length_b 8.49129130
_cell_length_c 16.11083164
_cell_angle_alpha 90.15265520
_cell_angle_beta 87.50647836
_cell_angle_gamma 89.57916809
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcNd19Sn16
_chemical_formula_sum 'Ac1 Nd19 Sn16'
_cell_volume 1137.57715764
_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
Ac Ac0 1 0.00348275 0.18174220 0.40577103 1.0
Nd Nd1 1 0.37336006 0.84147594 0.11665904 1.0
Nd Nd2 1 0.14847188 0.33159646 0.62201512 1.0
Nd Nd3 1 0.47290790 0.67704845 0.89638507 1.0
Nd Nd4 1 0.87204791 0.65773542 0.11508100 1.0
Nd Nd5 1 0.12713625 0.34140492 0.88350572 1.0
Nd Nd6 1 0.19523182 0.50095419 0.24587058 1.0
Nd Nd7 1 0.69402908 0.00004394 0.24639595 1.0
Nd Nd8 1 0.49203794 0.67763309 0.60028792 1.0
Nd Nd9 1 0.30624905 0.99962567 0.75295734 1.0
Nd Nd10 1 0.64976385 0.16932855 0.62534100 1.0
Nd Nd11 1 0.80496249 0.49975546 0.75236841 1.0
Nd Nd12 1 0.85296475 0.66811373 0.37896985 1.0
Nd Nd13 1 0.02728609 0.17743080 0.10316596 1.0
Nd Nd14 1 0.97277874 0.82287302 0.89597045 1.0
Nd Nd15 1 0.62689529 0.15837957 0.88214560 1.0
Nd Nd16 1 0.52778909 0.32271397 0.10173622 1.0
Nd Nd17 1 0.35017207 0.83209158 0.37385708 1.0
Nd Nd18 1 0.99875414 0.81269145 0.60065769 1.0
Nd Nd19 1 0.50633989 0.32475160 0.40018903 1.0
Sn Sn20 1 0.80476480 0.46586472 0.54383051 1.0
Sn Sn21 1 0.67048277 0.96117747 0.46085058 1.0
Sn Sn22 1 0.68047849 0.85744617 0.74813251 1.0
Sn Sn23 1 0.19672081 0.54442689 0.46084232 1.0
Sn Sn24 1 0.27931182 0.02914369 0.95547369 1.0
Sn Sn25 1 0.81707681 0.36052255 0.25012441 1.0
Sn Sn26 1 0.77868018 0.46945758 0.95470654 1.0
Sn Sn27 1 0.56367186 0.62220315 0.24721770 1.0
Sn Sn28 1 0.22143493 0.53034072 0.04391810 1.0
Sn Sn29 1 0.43585260 0.37893048 0.75286755 1.0
Sn Sn30 1 0.18035456 0.64089139 0.74813747 1.0
Sn Sn31 1 0.94036742 0.12038369 0.75110016 1.0
Sn Sn32 1 0.32450713 0.03128887 0.54300294 1.0
Sn Sn33 1 0.72099151 0.97080816 0.04363310 1.0
Sn Sn34 1 0.32313772 0.14367068 0.24998812 1.0
Sn Sn35 1 0.05950554 0.87605479 0.24684525 1.0
