Ca3Dy
Traditional Materials TRAMP-ID: mp-1183523 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ca3Dy
MP-ID
mp-1183523
Elements
2
Sites
8
Density
3.0545
g/cm³
Volume
307.41
ų
Cell a
7.5441
Å
Cell b
7.5441
Å
Cell c
6.2369
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.55 | 6.5334 | 7.0 | (1,-1,0,0) |
| 13.55 | 6.5334 | 14.0 | (1,0,-1,0) |
| 19.68 | 4.5114 | 46.8 | (1,0,-1,1) |
| 23.59 | 3.7721 | 21.4 | (2,-1,-1,0) |
| 27.30 | 3.2667 | 23.1 | (2,0,-2,0) |
| 28.63 | 3.1185 | 27.3 | (0,0,0,2) |
| 30.90 | 2.8938 | 100.0 | (2,0,-2,1) |
| 31.80 | 2.8143 | 5.7 | (1,0,-1,2) |
| 36.38 | 2.4694 | 2.8 | (3,-1,-2,0) |
| 37.42 | 2.4035 | 13.5 | (2,-1,-1,2) |
| 39.24 | 2.2960 | 12.8 | (3,-1,-2,1) |
| 39.24 | 2.2960 | 6.4 | (2,1,-3,1) |
| 39.97 | 2.2557 | 16.2 | (2,0,-2,2) |
| 41.46 | 2.1778 | 5.1 | (3,0,-3,0) |
| 45.80 | 1.9811 | 5.6 | (1,0,-1,3) |
| 46.93 | 1.9359 | 2.9 | (3,-1,-2,2) |
| 48.25 | 1.8860 | 12.3 | (4,-2,-2,0) |
| 48.25 | 1.8860 | 6.1 | (2,2,-4,0) |
| 50.36 | 1.8120 | 1.7 | (4,-1,-3,0) |
| 51.16 | 1.7855 | 1.9 | (3,-3,0,2) |
| 51.16 | 1.7855 | 3.8 | (3,0,-3,2) |
| 52.15 | 1.7539 | 21.8 | (2,0,-2,3) |
| 52.60 | 1.7401 | 7.7 | (4,-1,-3,1) |
| 56.33 | 1.6334 | 1.9 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.13146
eV/atom
Energy/atom
-13.14271
eV/atom
Energy above Hull
0.1315
eV/atom
Uncorrected Energy
-2.5244
eV/atom
Volume/atom
38.43
ų
c/a Ratio
0.8267
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0182
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.554
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183523
Reference Citation
The crystal structure and related material properties of Ca3Dy were obtained from the Materials Project database (MP-ID: mp-1183523, 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_Ca3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54413873
_cell_length_b 7.54413873
_cell_length_c 6.23692800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000640
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Dy
_chemical_formula_sum 'Ca6 Dy2'
_cell_volume 307.41189377
_cell_formula_units_Z 2
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 0.17047100 0.34094100 0.25000000 1.0
Ca Ca1 1 0.65905900 0.82952900 0.25000000 1.0
Ca Ca2 1 0.17047100 0.82952900 0.25000000 1.0
Ca Ca3 1 0.82952900 0.65905900 0.75000000 1.0
Ca Ca4 1 0.34094100 0.17047100 0.75000000 1.0
Ca Ca5 1 0.82952900 0.17047100 0.75000000 1.0
Dy Dy6 1 0.33333300 0.66666700 0.75000000 1.0
Dy Dy7 1 0.66666700 0.33333300 0.25000000 1.0
