CaNd19(GeBi2)4

High-Entropy Materials HEA

MP-ID: mp-3293366 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CaNd19(GeBi2)4

MP-ID

mp-3293366

Elements

Sites

Density

7.9041

g/cm³

Volume

996.46

Å³

Cell a

8.3301

Cell b

9.4856

Cell c

12.6110

α Angle

90.00

β Angle

89.75

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.01	12.6109	1.6	(0,0,1)
11.67	7.5805	1.2	(0,1,1)
12.71	6.9648	3.4	(1,0,1)
12.76	6.9365	3.6	(1,0,-1)
14.05	6.3055	4.9	(0,0,2)
17.68	5.0168	3.3	(1,0,-2)
18.71	4.7428	9.7	(0,2,0)
21.33	4.1650	4.3	(2,0,0)
22.45	3.9601	1.8	(2,0,1)
22.51	3.9497	4.0	(2,0,-1)
22.68	3.9202	2.7	(1,2,1)
22.71	3.9151	2.8	(1,2,-1)
23.67	3.7596	10.9	(1,0,3)
23.75	3.7462	11.3	(1,0,-3)
24.36	3.6544	1.1	(2,1,1)
24.41	3.6462	1.2	(2,1,-1)
25.58	3.4824	1.0	(2,0,2)
25.80	3.4534	3.2	(1,2,2)
25.85	3.4465	7.7	(1,2,-2)
27.28	3.2691	1.5	(2,1,2)
27.38	3.2573	2.7	(2,1,-2)
28.31	3.1527	4.7	(0,0,4)
29.38	3.0398	100.0	(2,2,1)
29.43	3.0351	86.0	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.92783

eV/atom

Energy/atom

-34.97429

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9743

eV/atom

Volume/atom

31.14

Å³

c/a Ratio

1.5139

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.8124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5163

J/mol·K

Ω Parameter

0.2711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.109%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4285

smaller = more stable mixing

VEC

3.594

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.316

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7389

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293366

Reference Citation

The crystal structure and related material properties of CaNd19(GeBi2)4 were obtained from the Materials Project database (MP-ID: mp-3293366, 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_CaNd19(GeBi2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33009188
_cell_length_b   9.48556588
_cell_length_c   12.61102148
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.74616581
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd19(GeBi2)4
_chemical_formula_sum   'Ca1 Nd19 Ge4 Bi8'
_cell_volume   996.45809525
_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  0.95852761  0.75000000  0.99909751  1.0
  Nd  Nd1  1  0.31501446  0.95488332  0.06366822  1.0
  Nd  Nd2  1  0.81555766  0.04620753  0.43700373  1.0
  Nd  Nd3  1  0.68497767  0.45402102  0.93843394  1.0
  Nd  Nd4  1  0.18471621  0.54627608  0.56270373  1.0
  Nd  Nd5  1  0.68497767  0.04597898  0.93843394  1.0
  Nd  Nd6  1  0.18471621  0.95372392  0.56270373  1.0
  Nd  Nd7  1  0.31501446  0.54511668  0.06366822  1.0
  Nd  Nd8  1  0.81555766  0.45379247  0.43700373  1.0
  Nd  Nd9  1  0.65654280  0.75000000  0.20896091  1.0
  Nd  Nd10  1  0.15874707  0.25000000  0.28841395  1.0
  Nd  Nd11  1  0.34020836  0.25000000  0.78940011  1.0
  Nd  Nd12  1  0.84068405  0.75000000  0.71028999  1.0
  Nd  Nd13  1  0.13532636  0.75000000  0.29599649  1.0
  Nd  Nd14  1  0.63687033  0.25000000  0.20298147  1.0
  Nd  Nd15  1  0.86611962  0.25000000  0.70366147  1.0
  Nd  Nd16  1  0.36689054  0.75000000  0.79624305  1.0
  Nd  Nd17  1  0.53923308  0.75000000  0.50024590  1.0
  Nd  Nd18  1  0.03960993  0.25000000  0.00025787  1.0
  Nd  Nd19  1  0.46029621  0.25000000  0.50016069  1.0
  Ge  Ge20  1  0.57840209  0.75000000  0.98142257  1.0
  Ge  Ge21  1  0.08050123  0.25000000  0.51768235  1.0
  Ge  Ge22  1  0.42093225  0.25000000  0.01876982  1.0
  Ge  Ge23  1  0.92113161  0.75000000  0.48237495  1.0
  Bi  Bi24  1  0.92809410  0.00662291  0.17350162  1.0
  Bi  Bi25  1  0.42834753  0.99163662  0.32559659  1.0
  Bi  Bi26  1  0.07113418  0.50970255  0.82648459  1.0
  Bi  Bi27  1  0.57214762  0.49105917  0.67462653  1.0
  Bi  Bi28  1  0.07113418  0.99029745  0.82648459  1.0
  Bi  Bi29  1  0.57214762  0.00894083  0.67462653  1.0
  Bi  Bi30  1  0.92809410  0.49337709  0.17350162  1.0
  Bi  Bi31  1  0.42834753  0.50836338  0.32559659  1.0

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