Ca3Pt2

传统材料 TRA

MP-ID: mp-984698 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ca3Pt2

MP-ID

mp-984698

Elements

Sites

Density

6.7455

g/cm³

Volume

376.94

Å³

Cell a

7.5789

Cell b

7.5789

Cell c

7.5789

α Angle

70.94

β Angle

109.06

γ Angle

109.06

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.75	6.9430	43.7	(1,0,0)
15.67	5.6545	3.1	(1,0,-1)
15.75	5.6260	15.5	(1,-1,-1)
20.19	4.3978	50.5	(1,1,0)
23.95	3.7152	29.5	(1,1,1)
25.66	3.4715	9.5	(2,0,0)
25.71	3.4649	100.0	(2,0,-1)
31.52	2.8381	5.7	(2,1,0)
31.65	2.8272	1.9	(2,0,-2)
31.81	2.8130	31.3	(2,-2,-2)
32.87	2.7249	63.3	(2,1,-1)
35.35	2.5391	29.0	(1,2,-1)
35.35	2.5391	14.5	(2,1,1)
35.54	2.5262	9.2	(3,-1,-1)
37.83	2.3782	12.4	(1,0,-3)
37.83	2.3782	31.5	(3,0,-1)
37.97	2.3697	59.9	(3,-1,-2)
38.92	2.3143	4.4	(3,0,0)
39.19	2.2987	1.2	(2,-2,-3)
41.21	2.1905	12.6	(3,0,-2)
43.15	2.0963	25.3	(2,2,1)
44.19	2.0494	14.3	(1,3,0)
44.19	2.0494	7.1	(3,1,0)
44.22	2.0480	3.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.91076

eV/atom

Energy/atom

-25.72882

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7288

eV/atom

Volume/atom

25.13

Å³

c/a Ratio

1.0000

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Binary Alloy

Matrix Element

Ca · 0.600

Related Tasks

Related computation task IDs (1)

aaaelcfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984698

Reference Citation

The crystal structure and related material properties of Ca3Pt2 were obtained from the Materials Project database (MP-ID: mp-984698, 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_Ca3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57889310
_cell_length_b   7.57889374
_cell_length_c   7.57889390
_cell_angle_alpha   70.93981588
_cell_angle_beta   109.06019127
_cell_angle_gamma   109.06018954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pt2
_chemical_formula_sum   'Ca9 Pt6'
_cell_volume   376.93638033
_cell_formula_units_Z   3
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  0.00000000  -0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.60248405  0.66736585  0.15247352  1.0
  Ca  Ca2  1  0.79955534  0.20044566  0.20044466  1.0
  Ca  Ca3  1  0.15247352  0.60248505  0.33263315  1.0
  Ca  Ca4  1  0.33263315  0.15247352  0.39751595  1.0
  Ca  Ca5  1  0.66736685  0.84752648  0.60248605  1.0
  Ca  Ca6  1  0.84752648  0.39751595  0.66736585  1.0
  Ca  Ca7  1  0.20044466  0.79955534  0.79955534  1.0
  Ca  Ca8  1  0.39751495  0.33263315  0.84752648  1.0
  Pt  Pt9  1  0.15882547  0.41362044  0.04576555  1.0
  Pt  Pt10  1  0.41361944  0.95423545  0.15882447  1.0
  Pt  Pt11  1  0.95423545  0.84117553  0.41362044  1.0
  Pt  Pt12  1  0.04576555  0.15882447  0.58638056  1.0
  Pt  Pt13  1  0.58638056  0.04576555  0.84117553  1.0
  Pt  Pt14  1  0.84117653  0.58638056  0.95423545  1.0

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