CaPm3

Traditional Materials TRA

MP-ID: mp-1183605 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaPm3

MP-ID

mp-1183605

Elements

Sites

Density

5.5039

g/cm³

Volume

286.66

Å³

Cell a

7.4443

Cell b

7.4443

Cell c

5.9730

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
13.74	6.4470	7.0	(1,0,-1,0)
20.27	4.3815	12.4	(1,0,-1,1)
23.91	3.7222	6.1	(2,-1,-1,0)
27.67	3.2235	23.4	(2,0,-2,0)
29.92	2.9865	25.6	(0,0,0,2)
31.54	2.8367	100.0	(2,0,-2,1)
33.06	2.7099	1.8	(1,0,-1,2)
38.65	2.3294	3.6	(2,-1,-1,2)
39.96	2.2562	5.9	(3,-1,-2,1)
41.21	2.1908	16.0	(2,0,-2,2)
42.05	2.1490	1.5	(3,0,-3,0)
47.81	1.9024	1.4	(1,0,-1,3)
48.94	1.8611	19.3	(4,-2,-2,0)
52.46	1.7443	1.0	(3,0,-3,2)
53.49	1.7130	2.0	(4,-1,-3,1)
54.14	1.6939	21.5	(2,0,-2,3)
57.15	1.6117	3.0	(4,0,-4,0)
58.43	1.5795	22.7	(4,-2,-2,2)
59.40	1.5561	5.4	(4,-4,0,1)
59.40	1.5561	10.8	(4,0,-4,1)
60.00	1.5418	1.9	(3,-1,-2,3)
62.16	1.4933	3.1	(0,0,0,4)
65.85	1.4184	3.9	(4,0,-4,2)
69.36	1.3549	3.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.09740

eV/atom

Energy/atom

-23.81764

eV/atom

Energy above Hull

0.0974

eV/atom

Uncorrected Energy

-3.9669

eV/atom

Volume/atom

35.83

Å³

c/a Ratio

0.8024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5507

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pm · 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

0.656

Family

Binary Alloy

Matrix Element

Pm · 0.750

Related Tasks

Related computation task IDs (2)

aaadvbyr aaaegbab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183605

Reference Citation

The crystal structure and related material properties of CaPm3 were obtained from the Materials Project database (MP-ID: mp-1183605, 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_CaPm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44430008
_cell_length_b   7.44430008
_cell_length_c   5.97301700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPm3
_chemical_formula_sum   'Ca2 Pm6'
_cell_volume   286.66331678
_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
  Pm  Pm2  1  0.16441500  0.32883000  0.25000000  1.0
  Pm  Pm3  1  0.67117000  0.83558500  0.25000000  1.0
  Pm  Pm4  1  0.16441500  0.83558500  0.25000000  1.0
  Pm  Pm5  1  0.83558500  0.67117000  0.75000000  1.0
  Pm  Pm6  1  0.32883000  0.16441500  0.75000000  1.0
  Pm  Pm7  1  0.83558500  0.16441500  0.75000000  1.0

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