CaTm2(BPt2)3

High-Entropy Materials HEA

MP-ID: mp-3252712 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

CaTm2(BPt2)3

MP-ID

mp-3252712

Elements

Sites

Density

13.6585

g/cm³

Volume

192.20

Å³

Cell a

5.3192

Cell b

5.3192

Cell c

7.7953

α Angle

90.00

β Angle

90.00

γ Angle

119.38

Space Group

C222

Point Group

222

Crystal System

Orthorhombic

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
11.35	7.7953	6.6	(0,0,0,1)
19.15	4.6352	19.3	(1,0,-1,0)
22.31	3.9841	5.7	(1,0,-1,1)
22.47	3.9565	3.5	(1,-1,0,1)
29.95	2.9832	2.3	(1,0,-1,2)
33.38	2.6846	12.0	(1,1,-2,0)
33.70	2.6594	9.3	(2,-1,-1,0)
34.52	2.5984	60.8	(0,0,0,3)
35.36	2.5383	45.5	(1,1,-2,1)
35.67	2.5170	100.0	(2,-1,-1,1)
39.77	2.2666	7.2	(1,0,-1,3)
40.61	2.2215	1.3	(2,0,-2,1)
40.61	2.2215	1.3	(0,2,-2,1)
40.81	2.2109	30.5	(1,1,-2,2)
40.98	2.2024	2.6	(2,-2,0,1)
41.09	2.1968	74.8	(2,-1,-1,2)
45.54	1.9921	2.2	(2,0,-2,2)
45.87	1.9783	2.4	(2,-2,0,2)
48.77	1.8671	8.0	(1,1,-2,3)
49.01	1.8586	6.1	(2,-1,-1,3)
52.44	1.7449	1.8	(3,-1,-2,0)
53.24	1.7206	1.1	(2,-2,0,3)
53.47	1.7137	4.4	(2,1,-3,1)
53.84	1.7028	1.8	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-1.04751

eV/atom

Energy/atom

-35.06799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0680

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

1.4655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.9117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4618

smaller = more stable mixing

VEC

8.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.905

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252712

Reference Citation

The crystal structure and related material properties of CaTm2(BPt2)3 were obtained from the Materials Project database (MP-ID: mp-3252712, 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_CaTm2(BPt2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31914695
_cell_length_b   5.31914671
_cell_length_c   7.79532548
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.37556316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm2(BPt2)3
_chemical_formula_sum   'Ca1 Tm2 B3 Pt6'
_cell_volume   192.19729892
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.83333300  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.50251061  1.0
  Tm  Tm2  1  0.00000000  0.50000000  0.16415639  1.0
  B  B3  1  0.50000000  0.50000000  0.33333300  1.0
  B  B4  1  0.50000000  0.00000000  0.99760879  1.0
  B  B5  1  0.00000000  0.50000000  0.66905821  1.0
  Pt  Pt6  1  0.14946570  0.85053430  0.83333300  1.0
  Pt  Pt7  1  0.14349419  0.30067220  0.49587476  1.0
  Pt  Pt8  1  0.69932780  0.85650581  0.17079224  1.0
  Pt  Pt9  1  0.85053430  0.14946570  0.83333300  1.0
  Pt  Pt10  1  0.85650581  0.69932780  0.49587476  1.0
  Pt  Pt11  1  0.30067220  0.14349419  0.17079224  1.0

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