Basic Information
Formula
NdCrSe3
MP-ID
mp-864797
Elements
3
Sites
20
Density
6.4895
g/cm³
Volume
443.31
ų
Cell a
3.9563
Å
Cell b
8.1661
Å
Cell c
13.7217
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 |
|---|---|---|---|
| 12.61 | 7.0174 | 2.7 | (0,1,1) |
| 16.88 | 5.2530 | 1.2 | (0,1,2) |
| 22.28 | 3.9906 | 14.7 | (0,1,3) |
| 22.72 | 3.9135 | 14.0 | (0,2,1) |
| 23.40 | 3.8014 | 14.8 | (1,0,1) |
| 25.85 | 3.4463 | 5.5 | (1,1,1) |
| 28.22 | 3.1627 | 3.0 | (0,1,4) |
| 28.24 | 3.1602 | 1.4 | (1,1,2) |
| 29.32 | 3.0460 | 5.5 | (0,2,3) |
| 29.86 | 2.9922 | 5.1 | (1,0,3) |
| 31.49 | 2.8413 | 3.0 | (1,2,0) |
| 31.85 | 2.8096 | 64.1 | (1,1,3) |
| 32.17 | 2.7823 | 55.4 | (1,2,1) |
| 33.56 | 2.6700 | 13.1 | (0,3,1) |
| 34.14 | 2.6265 | 24.1 | (0,2,4) |
| 34.16 | 2.6251 | 100.0 | (1,2,2) |
| 34.48 | 2.6014 | 43.3 | (0,1,5) |
| 35.48 | 2.5302 | 18.3 | (0,3,2) |
| 36.37 | 2.4704 | 14.1 | (1,1,4) |
| 37.26 | 2.4135 | 2.6 | (1,2,3) |
| 38.49 | 2.3391 | 2.7 | (0,3,3) |
| 39.40 | 2.2869 | 6.4 | (0,0,6) |
| 39.57 | 2.2777 | 2.0 | (0,2,5) |
| 39.98 | 2.2549 | 30.4 | (1,0,5) |
Energy Properties
Formation Energy/atom
-1.48950
eV/atom
Energy/atom
-6.47128
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0015
eV/atom
Volume/atom
22.17
ų
c/a Ratio
3.4683
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.9955
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.027060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
76.7129
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.646%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5869
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.102
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864797
Reference Citation
The crystal structure and related material properties of NdCrSe3 were obtained from the Materials Project database (MP-ID: mp-864797, 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_NdCrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95625873
_cell_length_b 8.16611691
_cell_length_c 13.72165637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrSe3
_chemical_formula_sum 'Nd4 Cr4 Se12'
_cell_volume 443.30927524
_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 0.25000000 0.09448591 0.17180460 1.0
Nd Nd1 1 0.75000000 0.40551409 0.67180460 1.0
Nd Nd2 1 0.25000000 0.59448591 0.32819540 1.0
Nd Nd3 1 0.75000000 0.90551409 0.82819540 1.0
Cr Cr4 1 0.75000000 0.66085803 0.05116146 1.0
Cr Cr5 1 0.25000000 0.33914197 0.94883854 1.0
Cr Cr6 1 0.75000000 0.16085803 0.44883854 1.0
Cr Cr7 1 0.25000000 0.83914197 0.55116146 1.0
Se Se8 1 0.25000000 0.48628831 0.10883919 1.0
Se Se9 1 0.25000000 0.84229769 0.99414236 1.0
Se Se10 1 0.75000000 0.51371169 0.89116081 1.0
Se Se11 1 0.25000000 0.34229769 0.50585764 1.0
Se Se12 1 0.75000000 0.15770231 0.00585764 1.0
Se Se13 1 0.75000000 0.80958298 0.21156630 1.0
Se Se14 1 0.25000000 0.69041702 0.71156630 1.0
Se Se15 1 0.75000000 0.30958298 0.28843370 1.0
Se Se16 1 0.25000000 0.19041702 0.78843370 1.0
Se Se17 1 0.75000000 0.65770231 0.49414236 1.0
Se Se18 1 0.25000000 0.98628831 0.39116081 1.0
Se Se19 1 0.75000000 0.01371169 0.60883919 1.0
