CaYb3

Traditional Materials TRA

MP-ID: mp-1183611 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaYb3

MP-ID

mp-1183611

Elements

Sites

Density

7.1557

g/cm³

Volume

259.53

Å³

Cell a

7.1774

Cell b

7.1774

Cell c

5.8174

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

Stability

Packing Fraction

0.7405

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
14.25	6.2158	9.4	(1,0,-1,0)
20.91	4.2474	13.5	(1,0,-1,1)
24.81	3.5887	6.9	(2,-1,-1,0)
28.72	3.1079	23.3	(2,0,-2,0)
30.74	2.9087	26.2	(0,0,0,2)
32.67	2.7412	100.0	(2,0,-2,1)
34.03	2.6345	2.4	(1,0,-1,2)
39.90	2.2597	4.2	(2,-1,-1,2)
41.45	2.1784	7.5	(3,-1,-2,1)
42.57	2.1237	10.7	(2,0,-2,2)
42.57	2.1237	5.4	(2,-2,0,2)
43.69	2.0719	1.7	(3,0,-3,0)
49.22	1.8511	1.5	(1,0,-1,3)
50.89	1.7944	19.0	(4,-2,-2,0)
54.36	1.6876	1.8	(3,0,-3,2)
55.60	1.6529	2.0	(4,-1,-3,1)
55.89	1.6452	21.7	(2,0,-2,3)
59.49	1.5540	3.0	(4,0,-4,0)
60.64	1.5271	22.4	(4,-2,-2,2)
61.79	1.5013	15.8	(4,0,-4,1)
62.06	1.4955	2.4	(3,-1,-2,3)
64.02	1.4544	3.2	(0,0,0,4)
68.45	1.3706	3.9	(4,0,-4,2)
71.64	1.3173	3.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.10814

eV/atom

Energy/atom

-29.04846

eV/atom

Energy above Hull

0.1081

eV/atom

Uncorrected Energy

-29.0485

eV/atom

Volume/atom

32.44

Å³

c/a Ratio

0.8105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.649

Family

Binary Alloy

Matrix Element

Yb · 0.750

Related Tasks

Related computation task IDs (2)

aaadverf aaahbair

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183611

Reference Citation

The crystal structure and related material properties of CaYb3 were obtained from the Materials Project database (MP-ID: mp-1183611, 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_CaYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17739883
_cell_length_b   7.17739883
_cell_length_c   5.81739281
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999921
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb3
_chemical_formula_sum   'Ca2 Yb6'
_cell_volume   259.53335669
_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  0.33333300  0.66666700  0.75000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.25000000  1.0
  Yb  Yb2  1  0.16271579  0.32543157  0.25000000  1.0
  Yb  Yb3  1  0.67456843  0.83728421  0.25000000  1.0
  Yb  Yb4  1  0.16271579  0.83728421  0.25000000  1.0
  Yb  Yb5  1  0.83728421  0.67456843  0.75000000  1.0
  Yb  Yb6  1  0.32543157  0.16271579  0.75000000  1.0
  Yb  Yb7  1  0.83728421  0.16271579  0.75000000  1.0

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