Basic Information
Formula
NdTm4Bi3
MP-ID
mp-3295655
Elements
3
Sites
32
Density
10.3007
g/cm³
Volume
933.02
ų
Cell a
8.2424
Å
Cell b
9.3971
Å
Cell c
12.0460
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.01 | 6.8024 | 1.1 | (1,0,1) |
| 14.71 | 6.0230 | 2.4 | (0,0,2) |
| 20.56 | 4.3189 | 2.4 | (1,1,2) |
| 21.56 | 4.1212 | 2.3 | (2,0,0) |
| 22.81 | 3.8993 | 5.6 | (2,0,1) |
| 23.01 | 3.8660 | 9.0 | (1,2,1) |
| 24.02 | 3.7046 | 4.2 | (0,2,2) |
| 24.66 | 3.6098 | 21.4 | (1,0,3) |
| 24.72 | 3.6016 | 1.3 | (2,1,1) |
| 26.38 | 3.3790 | 2.3 | (1,2,2) |
| 26.45 | 3.3697 | 2.1 | (1,1,3) |
| 27.90 | 3.1982 | 2.6 | (2,1,2) |
| 29.66 | 3.0115 | 8.0 | (0,0,4) |
| 29.78 | 3.0006 | 89.6 | (2,2,1) |
| 30.53 | 2.9281 | 26.9 | (1,3,0) |
| 31.10 | 2.8760 | 41.6 | (2,0,3) |
| 31.25 | 2.8625 | 80.9 | (1,2,3) |
| 31.44 | 2.8452 | 5.0 | (1,3,1) |
| 31.63 | 2.8286 | 75.9 | (1,0,4) |
| 32.21 | 2.7790 | 11.7 | (0,3,2) |
| 32.50 | 2.7551 | 100.0 | (2,2,2) |
| 32.56 | 2.7501 | 2.0 | (2,1,3) |
| 33.07 | 2.7086 | 2.6 | (1,1,4) |
| 33.45 | 2.6787 | 47.3 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.79364
eV/atom
Energy/atom
-43.96977
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.9698
eV/atom
Volume/atom
29.16
ų
c/a Ratio
1.4615
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5685
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.003820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
1.7527
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.167%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3850
smaller = more stable mixing
VEC
8.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.894
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295655
Reference Citation
The crystal structure and related material properties of NdTm4Bi3 were obtained from the Materials Project database (MP-ID: mp-3295655, 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_NdTm4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24237007
_cell_length_b 9.39713080
_cell_length_c 12.04596090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTm4Bi3
_chemical_formula_sum 'Nd4 Tm16 Bi12'
_cell_volume 933.01544072
_cell_formula_units_Z 4
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
Nd Nd0 1 0.33179990 0.75000000 0.27865038 1.0
Nd Nd1 1 0.16820010 0.75000000 0.77865038 1.0
Nd Nd2 1 0.66820010 0.25000000 0.72134962 1.0
Nd Nd3 1 0.83179990 0.25000000 0.22134962 1.0
Tm Tm4 1 0.68631841 0.93495179 0.43688059 1.0
Tm Tm5 1 0.81368159 0.56504821 0.93688059 1.0
Tm Tm6 1 0.31368159 0.43495179 0.56311941 1.0
Tm Tm7 1 0.18631841 0.06504821 0.06311941 1.0
Tm Tm8 1 0.31368159 0.06504821 0.56311941 1.0
Tm Tm9 1 0.18631841 0.43495179 0.06311941 1.0
Tm Tm10 1 0.68631841 0.56504821 0.43688059 1.0
Tm Tm11 1 0.81368159 0.93495179 0.93688059 1.0
Tm Tm12 1 0.02026887 0.75000000 0.49685546 1.0
Tm Tm13 1 0.47973113 0.75000000 0.99685546 1.0
Tm Tm14 1 0.97973113 0.25000000 0.50314454 1.0
Tm Tm15 1 0.52026887 0.25000000 0.00314454 1.0
Tm Tm16 1 0.83188371 0.75000000 0.21209182 1.0
Tm Tm17 1 0.66811629 0.75000000 0.71209182 1.0
Tm Tm18 1 0.16811629 0.25000000 0.78790818 1.0
Tm Tm19 1 0.33188371 0.25000000 0.28790818 1.0
Bi Bi20 1 0.09959547 0.75000000 0.03834106 1.0
Bi Bi21 1 0.40040453 0.75000000 0.53834106 1.0
Bi Bi22 1 0.90040453 0.25000000 0.96165894 1.0
Bi Bi23 1 0.59959547 0.25000000 0.46165894 1.0
Bi Bi24 1 0.56357652 0.99437124 0.17087031 1.0
Bi Bi25 1 0.93642348 0.50562876 0.67087131 1.0
Bi Bi26 1 0.43642348 0.49437124 0.82912869 1.0
Bi Bi27 1 0.06357652 0.00562876 0.32912969 1.0
Bi Bi28 1 0.43642348 0.00562876 0.82912869 1.0
Bi Bi29 1 0.06357652 0.49437124 0.32912969 1.0
Bi Bi30 1 0.56357652 0.50562876 0.17087031 1.0
Bi Bi31 1 0.93642348 0.99437124 0.67087131 1.0
