Ca3Lu
Traditional Materials TRAMP-ID: mp-1183520 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ca3Lu
MP-ID
mp-1183520
Elements
2
Sites
8
Density
3.2328
g/cm³
Volume
303.26
ų
Cell a
7.5067
Å
Cell b
7.5067
Å
Cell c
6.2142
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 |
|---|---|---|---|
| 13.62 | 6.5010 | 7.7 | (1,-1,0,0) |
| 13.62 | 6.5010 | 15.5 | (1,0,-1,0) |
| 19.76 | 4.4921 | 53.0 | (1,0,-1,1) |
| 23.71 | 3.7534 | 24.2 | (2,-1,-1,0) |
| 27.44 | 3.2505 | 7.7 | (2,-2,0,0) |
| 27.44 | 3.2505 | 15.4 | (2,0,-2,0) |
| 28.73 | 3.1071 | 27.4 | (0,0,0,2) |
| 31.05 | 2.8803 | 100.0 | (2,0,-2,1) |
| 31.92 | 2.8034 | 6.4 | (1,0,-1,2) |
| 36.57 | 2.4572 | 3.3 | (3,-1,-2,0) |
| 37.58 | 2.3934 | 15.2 | (2,-1,-1,2) |
| 39.43 | 2.2850 | 21.5 | (3,-1,-2,1) |
| 40.15 | 2.2460 | 5.4 | (2,-2,0,2) |
| 40.15 | 2.2460 | 10.8 | (2,0,-2,2) |
| 41.68 | 2.1670 | 5.7 | (3,0,-3,0) |
| 45.98 | 1.9736 | 6.4 | (1,0,-1,3) |
| 47.16 | 1.9273 | 3.3 | (3,-1,-2,2) |
| 48.51 | 1.8767 | 18.4 | (4,-2,-2,0) |
| 50.63 | 1.8031 | 1.9 | (4,-1,-3,0) |
| 51.41 | 1.7774 | 6.4 | (3,0,-3,2) |
| 52.38 | 1.7469 | 21.9 | (2,0,-2,3) |
| 52.87 | 1.7316 | 5.8 | (4,-1,-3,1) |
| 52.87 | 1.7316 | 2.9 | (3,1,-4,1) |
| 56.63 | 1.6253 | 2.8 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.14820
eV/atom
Energy/atom
-14.65049
eV/atom
Energy above Hull
0.1482
eV/atom
Uncorrected Energy
-2.4862
eV/atom
Volume/atom
37.91
ų
c/a Ratio
0.8278
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
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
0.543
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183520
Reference Citation
The crystal structure and related material properties of Ca3Lu were obtained from the Materials Project database (MP-ID: mp-1183520, 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_Ca3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50673457
_cell_length_b 7.50673457
_cell_length_c 6.21419800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000501
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Lu
_chemical_formula_sum 'Ca6 Lu2'
_cell_volume 303.26187540
_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 0.34077000 0.17038500 0.75000000 1.0
Ca Ca1 1 0.82961500 0.65923000 0.75000000 1.0
Ca Ca2 1 0.17038500 0.82961500 0.25000000 1.0
Ca Ca3 1 0.65923000 0.82961500 0.25000000 1.0
Ca Ca4 1 0.17038500 0.34077000 0.25000000 1.0
Ca Ca5 1 0.82961500 0.17038500 0.75000000 1.0
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1.0
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1.0
