CaPr3

Traditional Materials TRA

MP-ID: mp-1183600 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaPr3

MP-ID

mp-1183600

Elements

Sites

Density

5.1421

g/cm³

Volume

298.90

Å³

Cell a

7.5413

Cell b

7.5413

Cell c

6.0689

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
13.56	6.5309	6.3	(1,0,-1,0)
19.97	4.4457	12.1	(1,0,-1,1)
23.60	3.7706	5.9	(2,-1,-1,0)
27.31	3.2655	23.4	(2,0,-2,0)
29.44	3.0345	25.7	(0,0,0,2)
31.10	2.8756	100.0	(2,0,-2,1)
32.54	2.7519	1.6	(1,0,-1,2)
38.07	2.3640	3.5	(2,-1,-1,2)
39.41	2.2866	5.5	(3,-1,-2,1)
40.59	2.2229	16.1	(2,0,-2,2)
41.48	2.1770	1.4	(3,0,-3,0)
47.02	1.9324	1.4	(1,0,-1,3)
48.27	1.8853	19.4	(4,-2,-2,0)
51.68	1.7689	1.5	(3,0,-3,2)
52.74	1.7357	2.0	(4,-1,-3,1)
53.27	1.7197	21.7	(2,0,-2,3)
56.35	1.6327	3.0	(4,0,-4,0)
57.55	1.6014	22.8	(4,-2,-2,2)
58.54	1.5767	16.2	(4,0,-4,1)
59.04	1.5647	1.8	(3,-1,-2,3)
61.08	1.5172	3.2	(0,0,0,4)
64.85	1.4378	3.9	(4,0,-4,2)
68.15	1.3760	3.4	(2,0,-2,4)
73.40	1.2900	1.1	(5,-1,-4,2)

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Energy Properties

Formation Energy/atom

0.08165

eV/atom

Energy/atom

-23.73089

eV/atom

Energy above Hull

0.0817

eV/atom

Uncorrected Energy

-4.0054

eV/atom

Volume/atom

37.36

Å³

c/a Ratio

0.8048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 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

0.667

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (2)

aaadcevc aaadvceb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183600

Reference Citation

The crystal structure and related material properties of CaPr3 were obtained from the Materials Project database (MP-ID: mp-1183600, 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_CaPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54125800
_cell_length_b   7.54125800
_cell_length_c   6.06892400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr3
_chemical_formula_sum   'Ca2 Pr6'
_cell_volume   298.90276218
_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
  Pr  Pr2  1  0.16489100  0.32978300  0.25000000  1.0
  Pr  Pr3  1  0.67021700  0.83510900  0.25000000  1.0
  Pr  Pr4  1  0.16489100  0.83510900  0.25000000  1.0
  Pr  Pr5  1  0.83510900  0.67021700  0.75000000  1.0
  Pr  Pr6  1  0.32978300  0.16489100  0.75000000  1.0
  Pr  Pr7  1  0.83510900  0.16489100  0.75000000  1.0

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