CaPt2

Traditional Materials TRA

MP-ID: mp-1103211 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaPt2

MP-ID

mp-1103211

Elements

Sites

Density

12.6643

g/cm³

Volume

225.65

Å³

Cell a

5.4065

Cell b

5.4065

Cell c

8.9141

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
18.95	4.6822	63.4	(1,0,-1,0)
18.95	4.6822	31.7	(1,-1,0,0)
19.92	4.4571	53.8	(0,0,0,2)
21.44	4.1452	34.6	(1,0,-1,1)
21.44	4.1452	17.3	(1,-1,0,1)
27.63	3.2283	5.3	(1,0,-1,2)
27.63	3.2283	2.7	(1,-1,0,2)
33.14	2.7033	1.1	(1,1,-2,0)
33.14	2.7033	2.2	(2,-1,-1,0)
35.79	2.5088	27.8	(1,0,-1,3)
35.79	2.5088	13.9	(1,-1,0,3)
38.45	2.3411	3.8	(2,0,-2,0)
38.45	2.3411	1.9	(2,-2,0,0)
38.97	2.3114	37.1	(1,1,-2,2)
38.97	2.3114	74.2	(2,-1,-1,2)
39.81	2.2643	100.0	(2,0,-2,1)
39.81	2.2643	50.0	(2,-2,0,1)
40.48	2.2285	50.0	(0,0,0,4)
43.67	2.0726	56.8	(2,0,-2,2)
43.67	2.0726	28.4	(2,-2,0,2)
45.05	2.0122	20.2	(1,0,-1,4)
45.05	2.0122	10.1	(1,-1,0,4)
49.57	1.8389	36.3	(2,0,-2,3)
49.57	1.8389	18.2	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.96875

eV/atom

Energy/atom

-37.63999

eV/atom

Energy above Hull

0.0574

eV/atom

Uncorrected Energy

-37.6400

eV/atom

Volume/atom

18.80

Å³

c/a Ratio

1.6488

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Binary Alloy

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (5)

aaadmzwd aaadszlu aaaekpgy aaaerivl aaafiowh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103211

Reference Citation

The crystal structure and related material properties of CaPt2 were obtained from the Materials Project database (MP-ID: mp-1103211, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40650467
_cell_length_b   5.40650467
_cell_length_c   8.91414304
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99979404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt2
_chemical_formula_sum   'Ca4 Pt8'
_cell_volume   225.65465473
_cell_formula_units_Z   4
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  0.66667596  0.33332404  0.56504887  1.0
  Ca  Ca1  1  0.33332404  0.66667596  0.43495113  1.0
  Ca  Ca2  1  0.33332404  0.66667596  0.06504887  1.0
  Ca  Ca3  1  0.66667596  0.33332404  0.93495113  1.0
  Pt  Pt4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt5  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pt  Pt6  1  0.16889500  0.33775914  0.75000000  1.0
  Pt  Pt7  1  0.16889078  0.83110922  0.75000000  1.0
  Pt  Pt8  1  0.66224086  0.83110500  0.75000000  1.0
  Pt  Pt9  1  0.83110500  0.66224086  0.25000000  1.0
  Pt  Pt10  1  0.83110922  0.16889078  0.25000000  1.0
  Pt  Pt11  1  0.33775914  0.16889500  0.25000000  1.0

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