Ca3(Bi2Pd)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31278 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Ca3(Bi2Pd)4

MP-ID

mp-31278

Elements

Sites

Density

9.3631

g/cm³

Volume

786.64

Å³

Cell a

4.2240

Cell b

10.8730

Cell c

17.1278

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
9.63	9.1796	7.1	(0,1,-1)
9.64	9.1795	7.1	(0,1,1)
10.33	8.5639	1.7	(0,0,2)
16.30	5.4365	8.5	(0,2,0)
17.11	5.1818	20.8	(0,2,-1)
17.11	5.1817	20.8	(0,2,1)
17.55	5.0548	37.4	(0,1,-3)
17.55	5.0548	37.4	(0,1,3)
19.34	4.5898	4.8	(0,2,-2)
19.34	4.5898	4.8	(0,2,2)
20.74	4.2820	4.3	(0,0,4)
21.03	4.2240	59.6	(1,0,0)
22.31	3.9842	10.1	(0,1,-4)
22.31	3.9841	10.2	(0,1,4)
23.18	3.8373	4.9	(1,-1,1)
23.18	3.8373	4.9	(1,1,-1)
23.18	3.8372	9.7	(1,1,1)
23.48	3.7883	12.4	(1,0,2)
23.48	3.7883	12.4	(1,0,-2)
26.71	3.3378	18.3	(0,3,-2)
26.71	3.3377	18.3	(0,3,2)
27.30	3.2673	5.3	(0,1,-5)
27.30	3.2672	5.3	(0,1,5)
27.52	3.2413	2.7	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.54528

eV/atom

Energy/atom

-39.27694

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2769

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

4.0549

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.2426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4386

smaller = more stable mixing

VEC

5.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacaylh aaadvjsz aaagafdl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31278

Reference Citation

The crystal structure and related material properties of Ca3(Bi2Pd)4 were obtained from the Materials Project database (MP-ID: mp-31278, 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_Ca3(Bi2Pd)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22400074
_cell_length_b   10.87299914
_cell_length_c   17.12783827
_cell_angle_alpha   90.00094284
_cell_angle_beta   89.99998535
_cell_angle_gamma   90.00001027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(Bi2Pd)4
_chemical_formula_sum   'Ca6 Bi16 Pd8'
_cell_volume   786.63975833
_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  0.49999957  0.00000543  0.49997041  1.0
  Ca  Ca1  1  0.49999978  0.50000420  0.00002239  1.0
  Ca  Ca2  1  0.50000064  0.85791672  0.19898199  1.0
  Ca  Ca3  1  0.49999984  0.14208028  0.80103967  1.0
  Ca  Ca4  1  0.50000016  0.35799478  0.30095775  1.0
  Ca  Ca5  1  0.49999989  0.64201041  0.69902816  1.0
  Bi  Bi6  1  -0.00000013  0.11034991  0.21399680  1.0
  Bi  Bi7  1  0.00000020  0.88964003  0.78602369  1.0
  Bi  Bi8  1  -0.00000009  0.61032823  0.28597710  1.0
  Bi  Bi9  1  0.00000008  0.38966332  0.71400003  1.0
  Bi  Bi10  1  -0.00000034  0.39447356  0.14379618  1.0
  Bi  Bi11  1  0.00000002  0.60552290  0.85622007  1.0
  Bi  Bi12  1  -0.00000012  0.89446930  0.35615741  1.0
  Bi  Bi13  1  0.00000001  0.10554630  0.64382039  1.0
  Bi  Bi14  1  0.50000014  0.12801716  0.03772264  1.0
  Bi  Bi15  1  0.50000011  0.87197483  0.96230675  1.0
  Bi  Bi16  1  0.50000004  0.62802436  0.46226208  1.0
  Bi  Bi17  1  0.50000017  0.37197576  0.53771200  1.0
  Bi  Bi18  1  -0.00000008  0.69634876  0.08588480  1.0
  Bi  Bi19  1  0.00000007  0.30365404  0.91415093  1.0
  Bi  Bi20  1  -0.00000017  0.19637913  0.41407538  1.0
  Bi  Bi21  1  0.00000008  0.80361992  0.58589900  1.0
  Pd  Pd22  1  0.00000008  0.95455925  0.07878895  1.0
  Pd  Pd23  1  0.00000025  0.04544298  0.92125264  1.0
  Pd  Pd24  1  0.00000018  0.45460747  0.42117398  1.0
  Pd  Pd25  1  -0.00000011  0.54541251  0.57877582  1.0
  Pd  Pd26  1  0.49999948  0.57040789  0.17591086  1.0
  Pd  Pd27  1  0.50000023  0.42959807  0.82411813  1.0
  Pd  Pd28  1  0.49999990  0.07042546  0.32402916  1.0
  Pd  Pd29  1  0.50000011  0.92954705  0.67594485  1.0

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