Tb3Er14(TmBi4)3

High-Entropy Materials HEA

MP-ID: mp-3294351 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Er14(TmBi4)3

MP-ID

mp-3294351

Elements

Sites

Density

10.5729

g/cm³

Volume

916.10

Å³

Cell a

8.1790

Cell b

9.3765

Cell c

11.9456

α Angle

90.01

β Angle

90.02

γ Angle

90.00

Space Group

Point Group

Crystal System

Triclinic

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
13.12	6.7500	1.2	(1,0,-1)
14.83	5.9728	2.6	(0,0,2)
18.93	4.6882	1.8	(0,2,0)
21.73	4.0895	4.4	(2,0,0)
22.98	3.8695	4.4	(2,0,-1)
22.99	3.8686	4.6	(2,0,1)
23.10	3.8507	5.5	(1,2,-1)
23.10	3.8504	5.6	(1,-2,-1)
23.10	3.8502	5.6	(1,-2,1)
23.10	3.8500	5.7	(1,2,1)
23.74	3.7485	2.2	(2,1,0)
23.74	3.7485	2.2	(2,-1,0)
24.13	3.6881	3.6	(0,2,-2)
24.13	3.6876	3.5	(0,2,2)
24.28	3.6653	1.0	(0,1,-3)
24.87	3.5807	21.9	(1,0,-3)
24.87	3.5795	21.6	(1,0,3)
29.54	3.0238	7.5	(0,3,-1)
29.54	3.0236	7.1	(0,3,1)
29.92	2.9864	21.9	(0,0,4)
29.94	2.9844	48.7	(2,2,-1)
29.94	2.9842	48.9	(2,-2,-1)
29.95	2.9839	49.8	(2,-2,1)
29.95	2.9838	50.0	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.78017

eV/atom

Energy/atom

-43.78098

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.7810

eV/atom

Volume/atom

28.63

Å³

c/a Ratio

1.4605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3274

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1733

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7550

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3891

smaller = more stable mixing

VEC

9.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294351

Reference Citation

The crystal structure and related material properties of Tb3Er14(TmBi4)3 were obtained from the Materials Project database (MP-ID: mp-3294351, 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_Tb3Er14(TmBi4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17897873
_cell_length_b   9.37648123
_cell_length_c   11.94555371
_cell_angle_alpha   90.00840026
_cell_angle_beta   90.02354283
_cell_angle_gamma   89.99961197
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Er14(TmBi4)3
_chemical_formula_sum   'Tb3 Er14 Tm3 Bi12'
_cell_volume   916.10491127
_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
  Tb  Tb0  1  0.81620650  0.24989035  0.28244220  1.0
  Tb  Tb1  1  0.68387982  0.74997499  0.78227842  1.0
  Tb  Tb2  1  0.18349192  0.74999775  0.71767499  1.0
  Er  Er3  1  0.35333809  0.74989616  0.21600846  1.0
  Er  Er4  1  0.85385577  0.75011033  0.28372861  1.0
  Er  Er5  1  0.64618158  0.25009302  0.78466224  1.0
  Er  Er6  1  0.14657164  0.24990342  0.71580810  1.0
  Er  Er7  1  0.69325499  0.56430192  0.05966901  1.0
  Er  Er8  1  0.19230997  0.93555518  0.44007092  1.0
  Er  Er9  1  0.30713844  0.06458229  0.94046076  1.0
  Er  Er10  1  0.80756174  0.43519673  0.55971377  1.0
  Er  Er11  1  0.30756145  0.43510964  0.94070292  1.0
  Er  Er12  1  0.80796693  0.06509998  0.55945634  1.0
  Er  Er13  1  0.47678294  0.25012623  0.48842752  1.0
  Er  Er14  1  0.97693617  0.24986306  0.01183355  1.0
  Er  Er15  1  0.52255698  0.74997411  0.51078137  1.0
  Er  Er16  1  0.02341357  0.75000971  0.98915560  1.0
  Tm  Tm17  1  0.69325267  0.93460465  0.05964103  1.0
  Tm  Tm18  1  0.19234345  0.56564520  0.44011965  1.0
  Tm  Tm19  1  0.31494649  0.25008552  0.21662354  1.0
  Bi  Bi20  1  0.40616177  0.75006093  0.96041931  1.0
  Bi  Bi21  1  0.90542499  0.74991687  0.53958985  1.0
  Bi  Bi22  1  0.59329709  0.24889551  0.04150330  1.0
  Bi  Bi23  1  0.09570062  0.25114092  0.45940654  1.0
  Bi  Bi24  1  0.56426413  0.99546091  0.32596149  1.0
  Bi  Bi25  1  0.06739298  0.50459408  0.17362735  1.0
  Bi  Bi26  1  0.43436712  0.49460247  0.67310197  1.0
  Bi  Bi27  1  0.93402777  0.00564032  0.82721591  1.0
  Bi  Bi28  1  0.43446680  0.00544291  0.67312193  1.0
  Bi  Bi29  1  0.93413741  0.49430470  0.82719403  1.0
  Bi  Bi30  1  0.56402770  0.50449363  0.32602309  1.0
  Bi  Bi31  1  0.06718354  0.99542451  0.17357724  1.0

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