YEr(Tm4Bi3)2

High-Entropy Materials HEA

MP-ID: mp-3294284 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

YEr(Tm4Bi3)2

MP-ID

mp-3294284

Elements

Sites

Density

10.4743

g/cm³

Volume

907.30

Å³

Cell a

8.1465

Cell b

9.3555

Cell c

11.9045

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
7.43	11.9045	2.7	(0,0,1)
9.45	9.3555	1.6	(0,1,0)
12.03	7.3558	1.6	(0,1,1)
13.17	6.7230	1.2	(1,0,1)
14.88	5.9523	2.9	(0,0,2)
21.82	4.0733	3.1	(2,0,0)
23.08	3.8539	6.4	(2,0,1)
23.16	3.8398	9.6	(1,2,1)
23.83	3.7347	3.8	(2,1,0)
24.20	3.6779	5.6	(0,2,2)
24.37	3.6531	2.0	(0,1,3)
24.96	3.5675	21.6	(1,0,3)
26.59	3.3521	1.2	(1,2,2)
29.61	3.0167	4.9	(0,3,1)
30.03	2.9761	9.8	(0,0,4)
30.04	2.9744	87.8	(2,2,1)
31.47	2.8424	34.4	(2,0,3)
31.54	2.8367	82.1	(1,2,3)
31.63	2.8290	46.6	(1,3,1)
32.02	2.7954	77.8	(1,0,4)
32.81	2.7298	100.0	(2,2,2)
32.93	2.7196	10.9	(2,1,3)
33.46	2.6784	1.9	(1,1,4)
33.86	2.6475	42.0	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.76238

eV/atom

Energy/atom

-43.65119

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.6512

eV/atom

Volume/atom

28.35

Å³

c/a Ratio

1.4613

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7357

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

4.6182

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3748

smaller = more stable mixing

VEC

9.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294284

Reference Citation

The crystal structure and related material properties of YEr(Tm4Bi3)2 were obtained from the Materials Project database (MP-ID: mp-3294284, 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_YEr(Tm4Bi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14654270
_cell_length_b   9.35549674
_cell_length_c   11.90450361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr(Tm4Bi3)2
_chemical_formula_sum   'Y2 Er2 Tm16 Bi12'
_cell_volume   907.30119075
_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
  Y  Y0  1  0.31587971  0.25000000  0.21732851  1.0
  Y  Y1  1  0.81587971  0.25000000  0.28267149  1.0
  Er  Er2  1  0.68502632  0.75000000  0.78356243  1.0
  Er  Er3  1  0.18502632  0.75000000  0.71643757  1.0
  Tm  Tm4  1  0.35352309  0.75000000  0.21608331  1.0
  Tm  Tm5  1  0.85352309  0.75000000  0.28391669  1.0
  Tm  Tm6  1  0.64614706  0.25000000  0.78331738  1.0
  Tm  Tm7  1  0.14614706  0.25000000  0.71668262  1.0
  Tm  Tm8  1  0.69147181  0.56620135  0.05929947  1.0
  Tm  Tm9  1  0.19147181  0.93379865  0.44070053  1.0
  Tm  Tm10  1  0.30831696  0.06577441  0.94000190  1.0
  Tm  Tm11  1  0.80831696  0.43422559  0.55999810  1.0
  Tm  Tm12  1  0.30831696  0.43422559  0.94000190  1.0
  Tm  Tm13  1  0.80831696  0.06577441  0.55999810  1.0
  Tm  Tm14  1  0.69147181  0.93379865  0.05929947  1.0
  Tm  Tm15  1  0.19147181  0.56620135  0.44070053  1.0
  Tm  Tm16  1  0.47771718  0.25000000  0.49075888  1.0
  Tm  Tm17  1  0.97771718  0.25000000  0.00924112  1.0
  Tm  Tm18  1  0.52227988  0.75000000  0.51098700  1.0
  Tm  Tm19  1  0.02227988  0.75000000  0.98901300  1.0
  Bi  Bi20  1  0.40382875  0.75000000  0.95807997  1.0
  Bi  Bi21  1  0.90382875  0.75000000  0.54192003  1.0
  Bi  Bi22  1  0.59656508  0.25000000  0.04018545  1.0
  Bi  Bi23  1  0.09656508  0.25000000  0.45981455  1.0
  Bi  Bi24  1  0.56491275  0.99460525  0.32673647  1.0
  Bi  Bi25  1  0.06491275  0.50539475  0.17326353  1.0
  Bi  Bi26  1  0.43481444  0.49608479  0.67454845  1.0
  Bi  Bi27  1  0.93481444  0.00391521  0.82545155  1.0
  Bi  Bi28  1  0.43481444  0.00391521  0.67454845  1.0
  Bi  Bi29  1  0.93481444  0.49608479  0.82545155  1.0
  Bi  Bi30  1  0.56491275  0.50539475  0.32673647  1.0
  Bi  Bi31  1  0.06491275  0.99460525  0.17326353  1.0

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